Ca11Sb10
传统材料 TRAMP-ID: mp-12241 · 空间群: I4/mmm (#139)
基础信息
化学式
Ca11Sb10
MP-ID
mp-12241
元素数
2
位点数
42
密度
4.4226
g/cm³
体积
1,245.41
ų
晶胞参数 a
12.0176
Å
晶胞参数 b
12.0176
Å
晶胞参数 c
12.1068
Å
α 角
119.76
°
β 角
119.76
°
γ 角
90.00
°
空间群
I4/mmm
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tI
稳定性
Yes
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 |
|---|---|---|---|
| 8.97 | 9.8600 | 20.8 | (1,0,0) |
| 10.26 | 8.6234 | 2.8 | (0,0,1) |
| 14.64 | 6.0527 | 3.6 | (1,-1,1) |
| 14.74 | 6.0088 | 1.1 | (2,0,-1) |
| 17.10 | 5.1861 | 2.9 | (1,0,1) |
| 17.99 | 4.9300 | 17.8 | (2,0,0) |
| 20.60 | 4.3117 | 10.5 | (0,0,2) |
| 20.91 | 4.2489 | 32.8 | (2,-2,0) |
| 22.65 | 3.9260 | 57.7 | (2,-1,1) |
| 22.79 | 3.9020 | 100.0 | (3,0,-2) |
| 23.13 | 3.8451 | 18.6 | (1,-1,2) |
| 23.34 | 3.8113 | 45.1 | (2,2,-1) |
| 23.41 | 3.8003 | 8.4 | (3,-1,-1) |
| 25.43 | 3.5031 | 3.7 | (2,0,1) |
| 26.89 | 3.3155 | 6.8 | (1,0,2) |
| 27.13 | 3.2867 | 2.7 | (3,0,0) |
| 29.52 | 3.0264 | 4.8 | (2,-2,2) |
| 29.74 | 3.0044 | 25.4 | (4,0,-2) |
| 30.80 | 2.9029 | 44.4 | (2,-1,2) |
| 31.01 | 2.8835 | 97.3 | (3,2,-1) |
| 31.11 | 2.8745 | 52.4 | (0,0,3) |
| 31.12 | 2.8739 | 6.4 | (4,1,-2) |
| 31.38 | 2.8510 | 25.3 | (1,-3,-1) |
| 31.38 | 2.8510 | 42.2 | (3,1,-4) |
能量属性
形成能/原子
-1.03713
eV/atom
能量/原子
-4.05387
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-3.9624
eV/atom
体积/原子
29.65
ų
c/a 比
1.0074
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
Yes
总磁矩
0.0000
μB
磁有序
Unknown
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
Ca · 0.524
元素家族
N/A
溶质分数
0.476
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.633
家族
Binary Alloy
基质元素
Ca · 0.524
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-12241
参考引用
The crystal structure and related material properties of Ca11Sb10 were obtained from the Materials Project database (MP-ID: mp-12241, 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_Ca11Sb10
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.01757820
_cell_length_b 12.01757806
_cell_length_c 12.10675775
_cell_angle_alpha 119.75662422
_cell_angle_beta 119.75662842
_cell_angle_gamma 90.00000316
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca11Sb10
_chemical_formula_sum 'Ca22 Sb20'
_cell_volume 1245.40583493
_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 0.18916995 0.44086790 0.37833989 1.0
Ca Ca1 1 0.93747299 0.18916995 0.37833989 1.0
Ca Ca2 1 0.44086790 0.18916995 0.37833989 1.0
Ca Ca3 1 0.81083005 0.55913210 0.62166011 1.0
Ca Ca4 1 0.81083005 0.06252701 0.62166011 1.0
Ca Ca5 1 0.06252701 0.81083005 0.62166011 1.0
Ca Ca6 1 0.55913210 0.81083005 0.62166011 1.0
Ca Ca7 1 0.18916995 0.93747299 0.37833989 1.0
Ca Ca8 1 0.16459806 0.16459806 0.00000000 1.0
Ca Ca9 1 0.83540194 0.16459806 0.00000000 1.0
Ca Ca10 1 0.16459806 0.83540194 -0.00000000 1.0
Ca Ca11 1 0.83540194 0.83540194 -0.00000000 1.0
Ca Ca12 1 0.33489259 0.33489259 0.66978418 1.0
Ca Ca13 1 0.66510741 0.66510741 0.33021582 1.0
Ca Ca14 1 0.39668070 0.73605458 0.79336041 1.0
Ca Ca15 1 0.05730583 0.39668070 0.79336041 1.0
Ca Ca16 1 0.73605458 0.39668070 0.79336041 1.0
Ca Ca17 1 0.60331930 0.26394542 0.20663959 1.0
Ca Ca18 1 0.60331930 0.94269417 0.20663959 1.0
Ca Ca19 1 0.94269417 0.60331930 0.20663959 1.0
Ca Ca20 1 0.26394542 0.60331930 0.20663959 1.0
Ca Ca21 1 0.39668070 0.05730583 0.79336041 1.0
Sb Sb22 1 0.34818279 -0.00000000 -0.00000000 1.0
Sb Sb23 1 -0.00000000 0.34818279 0.00000000 1.0
Sb Sb24 1 0.00000000 0.65181721 -0.00000000 1.0
Sb Sb25 1 0.65181721 0.00000000 0.00000000 1.0
Sb Sb26 1 0.12851436 0.12851436 0.25702871 1.0
Sb Sb27 1 0.87148564 0.87148564 0.74297129 1.0
Sb Sb28 1 0.37344877 0.37344877 -0.00000000 1.0
Sb Sb29 1 0.62655123 0.37344877 -0.00000000 1.0
Sb Sb30 1 0.37344877 0.62655123 0.00000000 1.0
Sb Sb31 1 0.62655123 0.62655123 0.00000000 1.0
Sb Sb32 1 0.25000000 0.75000000 0.50000000 1.0
Sb Sb33 1 0.75000000 0.25000000 0.50000000 1.0
Sb Sb34 1 0.53102133 0.53102133 0.65012050 1.0
Sb Sb35 1 0.11909917 0.53102133 0.65012050 1.0
Sb Sb36 1 0.53102133 0.11909917 0.65012050 1.0
Sb Sb37 1 0.88090083 0.46897867 0.34987950 1.0
Sb Sb38 1 0.46897867 0.88090083 0.34987950 1.0
Sb Sb39 1 0.88090083 0.88090083 0.34987950 1.0
Sb Sb40 1 0.46897867 0.46897867 0.34987950 1.0
Sb Sb41 1 0.11909917 0.11909917 0.65012050 1.0
