Ca7Al3Si10N21
高熵材料 HEAMP-ID: mp-705871 · 空间群: P1 (#1)
基础信息
化学式
Ca7Al3Si10N21
MP-ID
mp-705871
元素数
4
位点数
82
密度
3.1733
g/cm³
体积
980.11
ų
晶胞参数 a
5.0528
Å
晶胞参数 b
5.6591
Å
晶胞参数 c
34.3868
Å
α 角
94.59
°
β 角
90.13
°
γ 角
90.08
°
空间群
P1
点群
1
晶体系统
Triclinic
Bravais 格子
aP
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 |
|---|---|---|---|
| 2.58 | 34.2766 | 1.2 | (0,0,1) |
| 5.16 | 17.1383 | 5.1 | (0,0,2) |
| 7.74 | 11.4256 | 2.1 | (0,0,3) |
| 12.91 | 6.8553 | 9.0 | (0,0,5) |
| 15.51 | 5.7128 | 1.6 | (0,0,6) |
| 15.71 | 5.6410 | 1.3 | (0,1,0) |
| 15.72 | 5.6388 | 1.3 | (0,1,-1) |
| 16.94 | 5.2354 | 1.1 | (0,1,2) |
| 16.96 | 5.2267 | 1.0 | (0,1,-3) |
| 18.12 | 4.8967 | 2.6 | (0,0,7) |
| 18.32 | 4.8433 | 1.1 | (1,0,2) |
| 20.73 | 4.2846 | 1.4 | (0,0,8) |
| 21.18 | 4.1945 | 1.2 | (0,1,5) |
| 23.03 | 3.8625 | 1.1 | (0,1,6) |
| 23.08 | 3.8535 | 1.2 | (0,1,-7) |
| 23.36 | 3.8085 | 4.8 | (0,0,9) |
| 23.53 | 3.7802 | 1.3 | (1,0,6) |
| 25.28 | 3.5237 | 1.1 | (1,-1,-3) |
| 25.33 | 3.5158 | 1.3 | (1,1,-4) |
| 25.34 | 3.5151 | 2.9 | (1,1,3) |
| 27.12 | 3.2877 | 3.6 | (0,1,8) |
| 27.18 | 3.2804 | 3.4 | (0,1,-9) |
| 27.26 | 3.2718 | 1.3 | (1,0,-8) |
| 27.32 | 3.2639 | 1.5 | (1,0,8) |
能量属性
形成能/原子
-1.32991
eV/atom
能量/原子
-7.54047
eV/atom
凸包距离
0.1019
eV/atom
未修正能量
-7.3556
eV/atom
体积/原子
11.95
ų
c/a 比
6.8055
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
0.1268
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000130
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
N · 0.512
元素家族
Metalloid-Nonmetal
溶质分数
0.488
间隙分数
0.756
综合指标雷达（归一化）
元素类别占比
混合熵 ΔS/R
1.1800
高熵判据（>1.0 视为高熵）
混合熵 ΔS
9.8102
J/mol·K
Ω 参数
0.0863
Ω > 1.1 利于固溶体形成
原子尺寸错配 δr
40.375%
δr < 6.6% 利于单相固溶
电负性差 Δχ
0.8017
越小混合越稳定
VEC
4.098
价电子浓度，影响相稳定性
混合焓 ΔH_mix
-79.878
kJ/mol 且负值为放热混合
熵归一化
0.8512
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-705871
参考引用
The crystal structure and related material properties of Ca7Al3Si10N21 were obtained from the Materials Project database (MP-ID: mp-705871, 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_Ca7Al3Si10N21
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.05277800
_cell_length_b 5.65911145
_cell_length_c 34.38679619
_cell_angle_alpha 94.58515766
_cell_angle_beta 90.13392211
_cell_angle_gamma 90.07948762
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca7Al3Si10N21
_chemical_formula_sum 'Ca14 Al6 Si20 N42'
_cell_volume 980.11337250
_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
Ca Ca0 1 0.49696600 0.69632700 0.99424700 1.0
Ca Ca1 1 0.49341800 0.53390600 0.72008000 1.0
Ca Ca2 1 0.54484100 0.13395500 0.86671600 1.0
Ca Ca3 1 0.49331400 0.95073200 0.56528600 1.0
Ca Ca4 1 0.49407600 0.84165900 0.29015200 1.0
Ca Ca5 1 0.54225800 0.41315200 0.41729800 1.0
Ca Ca6 1 0.48466100 0.24553100 0.14360100 1.0
Ca Ca7 1 0.01670700 0.71533300 0.86655900 1.0
Ca Ca8 1 0.99183100 0.35772800 0.98316100 1.0
Ca Ca9 1 0.01614300 0.99860600 0.41339700 1.0
Ca Ca10 1 0.99690000 0.17301300 0.71225900 1.0
Ca Ca11 1 0.99076500 0.88726500 0.14269300 1.0
Ca Ca12 1 0.98389000 0.52717400 0.31009300 1.0
Ca Ca13 1 0.99691800 0.60295300 0.57097000 1.0
Al Al14 1 0.47537900 0.03952900 0.76495400 1.0
Al Al15 1 0.49918700 0.33458900 0.33397900 1.0
Al Al16 1 0.48394300 0.89316400 0.47544400 1.0
Al Al17 1 0.46519000 0.45018600 0.62286700 1.0
Al Al18 1 0.46343400 0.75231200 0.19192700 1.0
Al Al19 1 0.46200000 0.18363800 0.04880500 1.0
Si Si20 1 0.01181900 0.84821400 0.95107500 1.0
Si Si21 1 0.98340400 0.22710400 0.80690000 1.0
Si Si22 1 0.96004700 0.66131000 0.66714100 1.0
Si Si23 1 0.97408400 0.72566400 0.76608900 1.0
Si Si24 1 0.98244300 0.10303000 0.52193900 1.0
Si Si25 1 0.95935900 0.13769100 0.62152000 1.0
Si Si26 1 0.98625900 0.56845900 0.48107700 1.0
Si Si27 1 0.96302600 0.97010400 0.23466800 1.0
Si Si28 1 0.01619900 0.03431000 0.33251900 1.0
Si Si29 1 0.95798600 0.39084200 0.09251200 1.0
Si Si30 1 0.96386000 0.44139500 0.19244400 1.0
Si Si31 1 0.95579900 0.87348800 0.04910900 1.0
Si Si32 1 0.49478500 0.15450200 0.95076500 1.0
Si Si33 1 0.48594100 0.55528700 0.81048100 1.0
Si Si34 1 0.49453300 0.61634200 0.91164000 1.0
Si Si35 1 0.49055800 0.41795700 0.52353400 1.0
Si Si36 1 0.47160900 0.97199400 0.66522600 1.0
Si Si37 1 0.50691900 0.84054700 0.37234900 1.0
Si Si38 1 0.46409800 0.69893800 0.09215200 1.0
Si Si39 1 0.47488100 0.27955600 0.23499000 1.0
N N40 1 0.67449800 0.87196100 0.93460200 1.0
N N41 1 0.61821000 0.68809500 0.65814500 1.0
N N42 1 0.64178100 0.28484900 0.79512700 1.0
N N43 1 0.64508800 0.14164100 0.51205400 1.0
N N44 1 0.66267700 0.58347800 0.36032700 1.0
N N45 1 0.61480200 0.41847300 0.08447100 1.0
N N46 1 0.62626100 0.99871100 0.22191600 1.0
N N47 1 0.63503000 0.75217500 0.77855000 1.0
N N48 1 0.64270900 0.36816300 0.92552900 1.0
N N49 1 0.65187800 0.62847700 0.49834500 1.0
N N50 1 0.68750700 0.05956300 0.34897100 1.0
N N51 1 0.61796100 0.15163300 0.63215400 1.0
N N52 1 0.61438700 0.88602900 0.06059400 1.0
N N53 1 0.62210100 0.46072600 0.20076200 1.0
N N54 1 0.53201500 0.25546600 0.99961700 1.0
N N55 1 0.50754700 0.10046500 0.71173500 1.0
N N56 1 0.51389000 0.64352500 0.85941300 1.0
N N57 1 0.51218100 0.52719400 0.57307700 1.0
N N58 1 0.51787100 0.39577400 0.28066200 1.0
N N59 1 0.50432600 0.92608600 0.42357600 1.0
N N60 1 0.48946500 0.81835400 0.13944800 1.0
N N61 1 0.13472200 0.85990700 0.49736100 1.0
N N62 1 0.14311000 0.51847000 0.79419400 1.0
N N63 1 0.17662100 0.09116200 0.94089500 1.0
N N64 1 0.17791800 0.61536600 0.92847100 1.0
N N65 1 0.14442800 0.37493200 0.51678000 1.0
N N66 1 0.11987400 0.92806600 0.65238200 1.0
N N67 1 0.09581200 0.42129200 0.63723000 1.0
N N68 1 0.10447300 0.01199700 0.76956600 1.0
N N69 1 0.11416000 0.66218000 0.07966100 1.0
N N70 1 0.13394300 0.22540000 0.21743800 1.0
N N71 1 0.09701500 0.15327700 0.06360100 1.0
N N72 1 0.19770500 0.81562300 0.35131800 1.0
N N73 1 0.09596100 0.72732600 0.20298200 1.0
N N74 1 0.16814600 0.28123700 0.34851500 1.0
N N75 1 0.04015800 0.13172700 0.85031900 1.0
N N76 1 0.99594200 0.78244700 0.00111800 1.0
N N77 1 0.02694900 0.43301700 0.43751400 1.0
N N78 1 0.00827400 0.04589300 0.57345700 1.0
N N79 1 0.00478700 0.61193800 0.71603000 1.0
N N80 1 0.00611800 0.34401700 0.14184900 1.0
N N81 1 0.99947300 0.92614400 0.28191300 1.0
