基础信息
化学式
Dy6Ta4Al43
MP-ID
mp-1213274
元素数
3
位点数
106
密度
5.0870
g/cm³
体积
1,866.52
ų
晶胞参数 a
11.0202
Å
晶胞参数 b
11.0202
Å
晶胞参数 c
17.7471
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°
空间群
P6_3/mcm
点群
6/mmm
晶体系统
Hexagonal
Bravais 格子
hP
稳定性
Yes
堆积分数
0.7405
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 |
|---|---|---|---|
| 9.97 | 8.8735 | 2.7 | (0,0,0,2) |
| 16.09 | 5.5101 | 18.1 | (2,-1,-1,0) |
| 16.09 | 5.5101 | 9.0 | (1,1,-2,0) |
| 16.85 | 5.2623 | 56.3 | (2,-1,-1,-1) |
| 16.85 | 5.2623 | 56.2 | (1,1,-2,-1) |
| 16.85 | 5.2623 | 28.1 | (2,-1,-1,1) |
| 16.85 | 5.2623 | 28.1 | (1,1,-2,1) |
| 18.59 | 4.7719 | 50.0 | (2,-2,0,0) |
| 18.59 | 4.7719 | 100.0 | (2,0,-2,0) |
| 18.96 | 4.6810 | 13.1 | (2,-1,-1,-2) |
| 18.96 | 4.6810 | 6.5 | (1,1,-2,-2) |
| 18.96 | 4.6810 | 6.5 | (1,-2,1,-2) |
| 18.96 | 4.6810 | 6.5 | (2,-1,-1,2) |
| 18.96 | 4.6810 | 6.5 | (1,1,-2,2) |
| 21.14 | 4.2027 | 72.6 | (2,0,-2,-2) |
| 21.14 | 4.2027 | 24.2 | (2,-2,0,2) |
| 21.14 | 4.2027 | 24.2 | (0,2,-2,2) |
| 21.14 | 4.2027 | 24.2 | (2,0,-2,2) |
| 22.05 | 4.0320 | 8.1 | (2,-1,-1,-3) |
| 22.05 | 4.0320 | 2.7 | (1,-2,1,-3) |
| 22.05 | 4.0320 | 2.7 | (2,-1,-1,3) |
| 22.05 | 4.0320 | 2.7 | (1,1,-2,3) |
| 22.09 | 4.0233 | 30.6 | (1,0,-1,-4) |
| 22.09 | 4.0233 | 30.6 | (1,-1,0,4) |
能量属性
形成能/原子
-0.33828
eV/atom
能量/原子
-13.08806
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-13.0881
eV/atom
体积/原子
17.61
ų
c/a 比
1.6104
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
0.0000
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 · 0.811
元素家族
PostTransition-Noble
溶质分数
0.189
间隙分数
0.000
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
0.6113
高熵判据（>1.0 视为高熵）
混合熵 ΔS
5.0822
J/mol·K
Ω 参数
1.3060
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
6.870%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.1240
越小混合越稳定
VEC
3.943
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-4.654
kJ/mol 且负值为放热混合
熵归一化
0.5564
固溶体倾向
0
相趋势
IM
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-1213274
参考引用
The crystal structure and related material properties of Dy6Ta4Al43 were obtained from the Materials Project database (MP-ID: mp-1213274, 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
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原始 CIF 数据
# generated using pymatgen
data_Dy6Ta4Al43
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.02017684
_cell_length_b 11.02018046
_cell_length_c 17.74704599
_cell_angle_alpha 90.00007113
_cell_angle_beta 90.00009393
_cell_angle_gamma 120.00007768
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy6Ta4Al43
_chemical_formula_sum 'Dy12 Ta8 Al86'
_cell_volume 1866.52424893
_cell_formula_units_Z 2
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
Dy Dy0 1 0.53119776 -0.00000138 0.59633805 1.0
Dy Dy1 1 0.46880626 -0.00000474 0.40370271 1.0
Dy Dy2 1 -0.00000264 0.53120095 0.59633790 1.0
Dy Dy3 1 0.46880416 -0.00000444 0.09629045 1.0
Dy Dy4 1 -0.00000291 0.53120271 0.90366949 1.0
Dy Dy5 1 -0.00000120 0.46881102 0.40370160 1.0
Dy Dy6 1 0.53120176 -0.00000088 0.90366922 1.0
Dy Dy7 1 -0.00000097 0.46881054 0.09629154 1.0
Dy Dy8 1 0.46881078 0.46881070 0.59633888 1.0
Dy Dy9 1 0.53120059 0.53119967 0.40370542 1.0
Dy Dy10 1 0.53120088 0.53119970 0.09628793 1.0
Dy Dy11 1 0.46880904 0.46880920 0.90366795 1.0
Ta Ta12 1 -0.00000726 -0.00000960 0.49999834 1.0
Ta Ta13 1 -0.00000376 -0.00000560 0.00000329 1.0
Ta Ta14 1 0.72631111 -0.00000000 0.75000584 1.0
Ta Ta15 1 0.27367970 -0.00000022 0.24999438 1.0
Ta Ta16 1 0.00000069 0.72631249 0.75000630 1.0
Ta Ta17 1 -0.00000083 0.27367767 0.24999568 1.0
Ta Ta18 1 0.27368652 0.27368608 0.75000789 1.0
Ta Ta19 1 0.72631758 0.72631622 0.24999291 1.0
Al Al20 1 0.15314570 0.59704658 0.75000469 1.0
Al Al21 1 0.84686079 0.40295731 0.24999515 1.0
Al Al22 1 0.40295636 0.55610354 0.75000415 1.0
Al Al23 1 0.59704736 0.15314601 0.75000390 1.0
Al Al24 1 0.59704998 0.44391031 0.24999467 1.0
Al Al25 1 0.40295397 0.84686030 0.24999593 1.0
Al Al26 1 0.44390076 0.84685238 0.75000423 1.0
Al Al27 1 0.55610193 0.40295192 0.75000678 1.0
Al Al28 1 0.55609180 0.15313759 0.24999604 1.0
Al Al29 1 0.44391059 0.59705056 0.24999483 1.0
Al Al30 1 0.84685264 0.44390238 0.75000391 1.0
Al Al31 1 0.15313507 0.55609410 0.24999554 1.0
Al Al32 1 0.15896581 -0.00000415 0.11522171 1.0
Al Al33 1 0.84102568 -0.00000059 0.88475106 1.0
Al Al34 1 -0.00000165 0.15896675 0.11522151 1.0
Al Al35 1 0.84102318 -0.00000039 0.61525788 1.0
Al Al36 1 -0.00000053 0.15895124 0.38476501 1.0
Al Al37 1 -0.00000046 0.84102504 0.88474939 1.0
Al Al38 1 0.15894473 -0.00000380 0.38476871 1.0
Al Al39 1 -0.00000132 0.84102180 0.61525764 1.0
Al Al40 1 0.84103148 0.84102979 0.11522243 1.0
Al Al41 1 0.15897221 0.15897111 0.88475130 1.0
Al Al42 1 0.15897151 0.15897296 0.61525626 1.0
Al Al43 1 0.84103626 0.84103466 0.38476987 1.0
Al Al44 1 0.24737148 0.49473933 0.50001205 1.0
Al Al45 1 0.75263583 0.50526497 0.50001187 1.0
Al Al46 1 0.50526420 0.75263486 0.50001222 1.0
Al Al47 1 0.75263857 0.50527036 -0.00001185 1.0
Al Al48 1 0.49473359 0.24736916 -0.00001213 1.0
Al Al49 1 0.49473907 0.24737236 0.50001241 1.0
Al Al50 1 0.24736795 0.49473406 -0.00001186 1.0
Al Al51 1 0.50526934 0.75263796 -0.00001189 1.0
Al Al52 1 0.24736572 0.75263000 0.50001153 1.0
Al Al53 1 0.75263027 0.24736757 0.50001162 1.0
Al Al54 1 0.75263349 0.24736567 -0.00001131 1.0
Al Al55 1 0.24736265 0.75263187 -0.00001070 1.0
Al Al56 1 0.14826191 -0.00000061 0.75001262 1.0
Al Al57 1 0.85174273 0.00000253 0.24998560 1.0
Al Al58 1 0.00000195 0.14825977 0.75001506 1.0
Al Al59 1 -0.00000018 0.85173674 0.24998763 1.0
Al Al60 1 0.85173651 0.85173594 0.75001136 1.0
Al Al61 1 0.14825722 0.14825816 0.24998622 1.0
Al Al62 1 0.33333364 0.66666857 0.62459635 1.0
Al Al63 1 0.66666891 0.33333507 0.37541882 1.0
Al Al64 1 0.66666874 0.33333669 0.12457153 1.0
Al Al65 1 0.66667113 0.33333715 0.87541217 1.0
Al Al66 1 0.33333523 0.66666834 0.87541273 1.0
Al Al67 1 0.33333240 0.66666666 0.12457131 1.0
Al Al68 1 0.33333524 0.66666814 0.37541944 1.0
Al Al69 1 0.66666733 0.33333516 0.62459666 1.0
Al Al70 1 0.25498629 -0.00000054 0.52952747 1.0
Al Al71 1 0.74500634 -0.00000194 0.47049596 1.0
Al Al72 1 -0.00000055 0.25498762 0.52952802 1.0
Al Al73 1 0.74500882 -0.00000047 0.02950279 1.0
Al Al74 1 -0.00000086 0.25499160 0.97047145 1.0
Al Al75 1 -0.00000145 0.74500489 0.47049566 1.0
Al Al76 1 0.25498654 -0.00000542 0.97047239 1.0
Al Al77 1 0.00000042 0.74500720 0.02950450 1.0
Al Al78 1 0.74501011 0.74500920 0.52952815 1.0
Al Al79 1 0.25499076 0.25499019 0.47049714 1.0
Al Al80 1 0.25498892 0.25498917 0.02950222 1.0
Al Al81 1 0.74500821 0.74500738 0.97046977 1.0
Al Al82 1 0.15818557 0.39494983 0.66260998 1.0
Al Al83 1 0.84181788 0.60505465 0.33740671 1.0
Al Al84 1 0.60505110 0.76323748 0.66260932 1.0
Al Al85 1 0.84182396 0.60506109 0.16258078 1.0
Al Al86 1 0.39495154 0.15818948 0.83740696 1.0
Al Al87 1 0.39494338 0.23675987 0.33740553 1.0
Al Al88 1 0.15818330 0.39494588 0.83740683 1.0
Al Al89 1 0.60505518 0.84181711 0.16257946 1.0
Al Al90 1 0.23676238 0.84181425 0.66261108 1.0
Al Al91 1 0.39494099 0.23676133 0.16258149 1.0
Al Al92 1 0.76324073 0.60505821 0.83740581 1.0
Al Al93 1 0.76324084 0.15818181 0.33740533 1.0
Al Al94 1 0.60505665 0.76323700 0.83740265 1.0
Al Al95 1 0.23676313 0.39494151 0.16258142 1.0
Al Al96 1 0.60505713 0.84181895 0.33740518 1.0
Al Al97 1 0.39495027 0.15818676 0.66261104 1.0
Al Al98 1 0.76323754 0.15818371 0.16258021 1.0
Al Al99 1 0.23676100 0.39494334 0.33740568 1.0
Al Al100 1 0.23676079 0.84181175 0.83740631 1.0
Al Al101 1 0.76323863 0.60505216 0.66260901 1.0
Al Al102 1 0.84181997 0.23676591 0.83740183 1.0
Al Al103 1 0.15817557 0.76323456 0.16258076 1.0
Al Al104 1 0.15818083 0.76323599 0.33740714 1.0
Al Al105 1 0.84181403 0.23676356 0.66261010 1.0
