基础信息
化学式
Al14Co5Si2
MP-ID
mp-645302
元素数
3
位点数
168
密度
4.0654
g/cm³
体积
2,380.75
ų
晶胞参数 a
7.3666
Å
晶胞参数 b
13.9480
Å
晶胞参数 c
23.1704
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pnma
点群
mmm
晶体系统
Orthorhombic
Bravais 格子
oP
稳定性
No
堆积分数
-
X 射线衍射
衍射图谱
横轴为 2θ (°)，纵轴为相对强度，Cu Kα ， λ=1.5418 Å
衍射峰（Top 24）
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 7.63 | 11.5852 | 5.7 | (0,0,2) |
| 12.69 | 6.9740 | 11.0 | (0,2,0) |
| 13.59 | 6.5139 | 7.8 | (1,1,0) |
| 15.30 | 5.7926 | 9.4 | (0,0,4) |
| 16.63 | 5.3307 | 7.2 | (1,0,3) |
| 17.51 | 5.0645 | 3.1 | (1,2,0) |
| 17.81 | 4.9794 | 1.9 | (1,1,3) |
| 17.93 | 4.9477 | 3.9 | (1,2,1) |
| 19.93 | 4.4560 | 2.6 | (0,2,4) |
| 20.98 | 4.2352 | 1.1 | (1,2,3) |
| 22.67 | 3.9225 | 2.3 | (1,0,5) |
| 22.94 | 3.8763 | 21.6 | (1,3,1) |
| 23.03 | 3.8617 | 4.5 | (0,0,6) |
| 23.04 | 3.8597 | 15.0 | (0,2,5) |
| 23.33 | 3.8127 | 9.9 | (1,2,4) |
| 23.56 | 3.7760 | 27.0 | (1,1,5) |
| 23.90 | 3.7232 | 31.2 | (1,3,2) |
| 24.16 | 3.6833 | 6.5 | (2,0,0) |
| 25.30 | 3.5199 | 35.8 | (2,1,1) |
| 25.42 | 3.5039 | 14.9 | (1,3,3) |
| 25.55 | 3.4870 | 4.0 | (0,4,0) |
| 25.84 | 3.4482 | 7.3 | (0,4,1) |
| 26.06 | 3.4188 | 26.1 | (1,2,5) |
| 26.18 | 3.4040 | 31.4 | (2,1,2) |
能量属性
形成能/原子
-0.35353
eV/atom
能量/原子
-8.82820
eV/atom
凸包距离
0.0081
eV/atom
未修正能量
-5.0996
eV/atom
体积/原子
14.17
ų
c/a 比
3.1453
电子属性
金属性
金属
带隙
0
eV
直接带隙
No
CBM
N/A
eV
磁性属性
磁性
No
总磁矩
0.0006
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000000
μB/ų
弹性属性
弹性数据暂不开放
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Al · 0.667
元素家族
PostTransition-Noble
溶质分数
0.333
间隙分数
0.095
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.8359
高熵判据（>1.0 视为高熵）
混合熵 ΔS
6.9500
J/mol·K
Ω 参数
0.4845
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
7.184%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.1301
越小混合越稳定
VEC
4.524
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-17.270
kJ/mol 且负值为放热混合
熵归一化
0.7609
固溶体倾向
0
相趋势
AM
关联任务
关联的计算任务 ID（1 个）
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-645302
参考引用
The crystal structure and related material properties of Al14Co5Si2 were obtained from the Materials Project database (MP-ID: mp-645302, database version v2026.04.13).
文献引用
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
晶体结构 3D 渲染
加载 3D 结构...
样式: Ball & Stick
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Al14Co5Si2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.36659502
_cell_length_b 13.94803208
_cell_length_c 23.17039565
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al14Co5Si2
_chemical_formula_sum 'Al112 Co40 Si16'
_cell_volume 2380.74665263
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 1 0.49106116 0.34554229 0.84024653 1.0
Al Al1 1 0.03133819 0.03800778 0.65961921 1.0
Al Al2 1 0.27321315 0.93337826 0.58148197 1.0
Al Al3 1 0.29327471 0.39257851 0.08306395 1.0
Al Al4 1 0.96866181 0.96199222 0.15961921 1.0
Al Al5 1 0.90397450 0.76325520 0.07923261 1.0
Al Al6 1 0.99106116 0.15445771 0.15975347 1.0
Al Al7 1 0.77321315 0.56662174 0.08148197 1.0
Al Al8 1 0.18787962 0.55886010 0.15162115 1.0
Al Al9 1 0.22678685 0.43337826 0.58148197 1.0
Al Al10 1 0.68787962 0.94113990 0.84837885 1.0
Al Al11 1 0.50893884 0.65445771 0.34024653 1.0
Al Al12 1 0.77321315 0.56662174 0.41851803 1.0
Al Al13 1 0.99106116 0.15445771 0.34024653 1.0
Al Al14 1 0.81212038 0.44113990 0.65162115 1.0
Al Al15 1 0.23403408 0.69468471 0.25000000 1.0
Al Al16 1 0.91080950 0.20339440 0.47555167 1.0
Al Al17 1 0.25520691 0.71135659 0.07205876 1.0
Al Al18 1 0.58919050 0.70339440 0.47555167 1.0
Al Al19 1 0.62606816 0.96428332 0.52998172 1.0
Al Al20 1 0.74479209 0.28864341 0.92794124 1.0
Al Al21 1 0.10096224 0.61833856 0.91894236 1.0
Al Al22 1 0.20672529 0.89257851 0.41693605 1.0
Al Al23 1 0.96866181 0.96199222 0.34038079 1.0
Al Al24 1 0.26102603 0.67693090 0.68847818 1.0
Al Al25 1 0.73897397 0.32306910 0.18847818 1.0
Al Al26 1 0.18787962 0.55886010 0.34837885 1.0
Al Al27 1 0.73897397 0.32306910 0.31152182 1.0
Al Al28 1 0.12606816 0.53571668 0.47001828 1.0
Al Al29 1 0.26596592 0.19468471 0.25000000 1.0
Al Al30 1 0.26102603 0.67693090 0.81152182 1.0
Al Al31 1 0.25520691 0.71135659 0.42794124 1.0
Al Al32 1 0.10096224 0.61833856 0.58105764 1.0
Al Al33 1 0.74479209 0.28864341 0.57205876 1.0
Al Al34 1 0.70672529 0.60742149 0.91693605 1.0
Al Al35 1 0.62606816 0.96428332 0.97001828 1.0
Al Al36 1 0.60724541 0.15371313 0.18636373 1.0
Al Al37 1 0.29327471 0.39257851 0.41693605 1.0
Al Al38 1 0.81212038 0.44113990 0.84837885 1.0
Al Al39 1 0.50893884 0.65445771 0.15975347 1.0
Al Al40 1 0.08919050 0.79660560 0.97555167 1.0
Al Al41 1 0.72678685 0.06662174 0.08148197 1.0
Al Al42 1 0.20672529 0.89257851 0.08306395 1.0
Al Al43 1 0.68787962 0.94113990 0.65162115 1.0
Al Al44 1 0.60096224 0.88166144 0.41894236 1.0
Al Al45 1 0.22678685 0.43337826 0.91851803 1.0
Al Al46 1 0.53133819 0.46199222 0.34038079 1.0
Al Al47 1 0.24479209 0.21135659 0.07205876 1.0
Al Al48 1 0.10724541 0.34628687 0.68636373 1.0
Al Al49 1 0.79327471 0.10742149 0.58306395 1.0
Al Al50 1 0.09304467 0.33926464 0.18581652 1.0
Al Al51 1 0.91960346 0.50541529 0.75000000 1.0
Al Al52 1 0.24479209 0.21135659 0.42794124 1.0
Al Al53 1 0.37393184 0.03571668 0.47001828 1.0
Al Al54 1 0.08039654 0.49458471 0.25000000 1.0
Al Al55 1 0.27321315 0.93337826 0.91851803 1.0
Al Al56 1 0.59304467 0.16073536 0.81418348 1.0
Al Al57 1 0.90397450 0.76325520 0.42076739 1.0
Al Al58 1 0.89275459 0.65371313 0.18636373 1.0
Al Al59 1 0.12606816 0.53571668 0.02998172 1.0
Al Al60 1 0.46866181 0.53800778 0.65961921 1.0
Al Al61 1 0.41080950 0.29660560 0.97555167 1.0
Al Al62 1 0.31212038 0.05886010 0.34837885 1.0
Al Al63 1 0.87393184 0.46428332 0.97001828 1.0
Al Al64 1 0.53133819 0.46199222 0.15961921 1.0
Al Al65 1 0.10724541 0.34628687 0.81363627 1.0
Al Al66 1 0.41960346 0.99458471 0.25000000 1.0
Al Al67 1 0.09304467 0.33926464 0.31418348 1.0
Al Al68 1 0.76102603 0.82306910 0.18847818 1.0
Al Al69 1 0.40397450 0.73674480 0.57923261 1.0
Al Al70 1 0.58039654 0.00541529 0.75000000 1.0
Al Al71 1 0.70672529 0.60742149 0.58306395 1.0
Al Al72 1 0.58919050 0.70339440 0.02444833 1.0
Al Al73 1 0.59602550 0.26325520 0.07923261 1.0
Al Al74 1 0.75520791 0.78864341 0.57205876 1.0
Al Al75 1 0.09602550 0.23674480 0.92076739 1.0
Al Al76 1 0.39903776 0.11833856 0.91894236 1.0
Al Al77 1 0.39275459 0.84628687 0.81363627 1.0
Al Al78 1 0.60096224 0.88166144 0.08105764 1.0
Al Al79 1 0.23897397 0.17693090 0.81152182 1.0
Al Al80 1 0.23897397 0.17693090 0.68847818 1.0
Al Al81 1 0.59602550 0.26325520 0.42076739 1.0
Al Al82 1 0.60724541 0.15371313 0.31363627 1.0
Al Al83 1 0.00893884 0.84554229 0.84024653 1.0
Al Al84 1 0.40695533 0.83926464 0.18581652 1.0
Al Al85 1 0.89903776 0.38166144 0.08105764 1.0
Al Al86 1 0.39903776 0.11833856 0.58105764 1.0
Al Al87 1 0.09602550 0.23674480 0.57923261 1.0
Al Al88 1 0.76596592 0.30531529 0.75000000 1.0
Al Al89 1 0.76102603 0.82306910 0.31152182 1.0
Al Al90 1 0.08919050 0.79660560 0.52444833 1.0
Al Al91 1 0.79327471 0.10742149 0.91693605 1.0
Al Al92 1 0.75520791 0.78864341 0.92794124 1.0
Al Al93 1 0.40397450 0.73674480 0.92076739 1.0
Al Al94 1 0.72678685 0.06662174 0.41851803 1.0
Al Al95 1 0.00893884 0.84554229 0.65975347 1.0
Al Al96 1 0.39275459 0.84628687 0.68636373 1.0
Al Al97 1 0.89903776 0.38166144 0.41894236 1.0
Al Al98 1 0.40695533 0.83926464 0.31418348 1.0
Al Al99 1 0.91080950 0.20339440 0.02444833 1.0
Al Al100 1 0.03133819 0.03800778 0.84038079 1.0
Al Al101 1 0.31212038 0.05886010 0.15162115 1.0
Al Al102 1 0.49106116 0.34554229 0.65975347 1.0
Al Al103 1 0.87393184 0.46428332 0.52998172 1.0
Al Al104 1 0.41080950 0.29660560 0.52444833 1.0
Al Al105 1 0.46866181 0.53800778 0.84038079 1.0
Al Al106 1 0.73403408 0.80531529 0.75000000 1.0
Al Al107 1 0.89275459 0.65371313 0.31363627 1.0
Al Al108 1 0.90695533 0.66073536 0.68581652 1.0
Al Al109 1 0.37393184 0.03571668 0.02998172 1.0
Al Al110 1 0.90695533 0.66073536 0.81418348 1.0
Al Al111 1 0.59304467 0.16073536 0.68581652 1.0
Co Co112 1 0.91966794 0.93964743 0.92409077 1.0
Co Co113 1 0.90174556 0.65433304 0.50274271 1.0
Co Co114 1 0.90033768 0.21245129 0.66267703 1.0
Co Co115 1 0.59825444 0.15433304 0.50274271 1.0
Co Co116 1 0.40174556 0.84566696 0.49725729 1.0
Co Co117 1 0.38349973 0.01896151 0.83291552 1.0
Co Co118 1 0.40033768 0.28754871 0.16267703 1.0
Co Co119 1 0.58033206 0.43964743 0.57590923 1.0
Co Co120 1 0.40174556 0.84566696 0.00274271 1.0
Co Co121 1 0.58033206 0.43964743 0.92409077 1.0
Co Co122 1 0.90415357 0.95393517 0.75000000 1.0
Co Co123 1 0.38349973 0.01896151 0.66708448 1.0
Co Co124 1 0.61806347 0.70548380 0.25000000 1.0
Co Co125 1 0.90174556 0.65433304 0.99725729 1.0
Co Co126 1 0.59825444 0.15433304 0.99725729 1.0
Co Co127 1 0.90033768 0.21245129 0.83732297 1.0
Co Co128 1 0.09825444 0.34566696 0.49725729 1.0
Co Co129 1 0.88193653 0.20548380 0.25000000 1.0
Co Co130 1 0.08033206 0.06035257 0.42409077 1.0
Co Co131 1 0.38193653 0.29451620 0.75000000 1.0
Co Co132 1 0.41966794 0.56035257 0.07590923 1.0
Co Co133 1 0.08033206 0.06035257 0.07590923 1.0
Co Co134 1 0.59584643 0.45393517 0.75000000 1.0
Co Co135 1 0.61650027 0.98103849 0.33291552 1.0
Co Co136 1 0.59966232 0.71245129 0.66267703 1.0
Co Co137 1 0.09584643 0.04606483 0.25000000 1.0
Co Co138 1 0.40033768 0.28754871 0.33732297 1.0
Co Co139 1 0.91966794 0.93964743 0.57590923 1.0
Co Co140 1 0.11650027 0.51896151 0.66708448 1.0
Co Co141 1 0.88349973 0.48103849 0.16708448 1.0
Co Co142 1 0.09825444 0.34566696 0.00274271 1.0
Co Co143 1 0.11650027 0.51896151 0.83291552 1.0
Co Co144 1 0.88349973 0.48103849 0.33291552 1.0
Co Co145 1 0.59966232 0.71245129 0.83732297 1.0
Co Co146 1 0.61650027 0.98103849 0.16708448 1.0
Co Co147 1 0.41966794 0.56035257 0.42409077 1.0
Co Co148 1 0.09966232 0.78754871 0.16267703 1.0
Co Co149 1 0.40415357 0.54606483 0.25000000 1.0
Co Co150 1 0.09966232 0.78754871 0.33732297 1.0
Co Co151 1 0.11806347 0.79451620 0.75000000 1.0
Si Si152 1 0.41427936 0.56298789 0.97209931 1.0
Si Si153 1 0.41427936 0.56298789 0.52790069 1.0
Si Si154 1 0.38253756 0.37596160 0.25000000 1.0
Si Si155 1 0.78676490 0.03132078 0.25000000 1.0
Si Si156 1 0.11746244 0.87596160 0.25000000 1.0
Si Si157 1 0.28676490 0.46867922 0.75000000 1.0
Si Si158 1 0.71323510 0.53132078 0.25000000 1.0
Si Si159 1 0.08572064 0.06298789 0.97209931 1.0
Si Si160 1 0.58572064 0.43701211 0.47209931 1.0
Si Si161 1 0.61746244 0.62403840 0.75000000 1.0
Si Si162 1 0.91427936 0.93701211 0.02790069 1.0
Si Si163 1 0.58572064 0.43701211 0.02790069 1.0
Si Si164 1 0.88253756 0.12403840 0.75000000 1.0
Si Si165 1 0.21323510 0.96867922 0.75000000 1.0
Si Si166 1 0.91427936 0.93701211 0.47209931 1.0
Si Si167 1 0.08572064 0.06298789 0.52790069 1.0
