Ca16Sb11
传统材料 TRAMP-ID: mp-1546836 · 空间群: P-42_1m (#113)
基础信息
化学式
Ca16Sb11
MP-ID
mp-1546836
元素数
2
位点数
54
密度
3.8442
g/cm³
体积
1,711.07
ų
晶胞参数 a
11.3680
Å
晶胞参数 b
12.2679
Å
晶胞参数 c
12.2691
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
P-42_1m
点群
-42m
晶体系统
Tetragonal
Bravais 格子
tP
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 |
|---|---|---|---|
| 7.78 | 11.3680 | 4.3 | (1,0,0) |
| 10.20 | 8.6752 | 2.1 | (0,1,1) |
| 10.61 | 8.3388 | 2.1 | (1,0,1) |
| 10.61 | 8.3384 | 2.1 | (1,1,0) |
| 12.84 | 6.8965 | 6.0 | (1,1,1) |
| 17.95 | 4.9414 | 1.0 | (1,1,2) |
| 17.95 | 4.9411 | 1.0 | (1,2,1) |
| 18.66 | 4.7544 | 5.7 | (2,1,1) |
| 20.48 | 4.3376 | 34.5 | (0,2,2) |
| 21.31 | 4.1694 | 8.5 | (2,0,2) |
| 21.31 | 4.1692 | 8.6 | (2,2,0) |
| 21.93 | 4.0526 | 9.2 | (1,2,2) |
| 22.52 | 3.9476 | 99.8 | (2,1,2) |
| 22.52 | 3.9475 | 100.0 | (2,2,1) |
| 22.92 | 3.8798 | 79.5 | (0,1,3) |
| 22.92 | 3.8795 | 79.7 | (0,3,1) |
| 23.48 | 3.7893 | 3.8 | (3,0,0) |
| 24.24 | 3.6718 | 4.5 | (1,1,3) |
| 24.24 | 3.6716 | 4.5 | (1,3,1) |
| 24.59 | 3.6206 | 1.0 | (3,0,1) |
| 24.59 | 3.6206 | 1.0 | (3,1,0) |
| 25.65 | 3.4725 | 5.3 | (3,1,1) |
| 25.84 | 3.4482 | 1.9 | (2,2,2) |
| 26.19 | 3.4027 | 3.4 | (0,2,3) |
能量属性
形成能/原子
-1.20356
eV/atom
能量/原子
-15.84735
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-15.8473
eV/atom
体积/原子
31.69
ų
c/a 比
1.0793
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
0.5651
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.000330
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 · 0.593
元素家族
N/A
溶质分数
0.407
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.663
家族
Binary Alloy
基质元素
Ca · 0.593
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-1546836
参考引用
The crystal structure and related material properties of Ca16Sb11 were obtained from the Materials Project database (MP-ID: mp-1546836, 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_Ca16Sb11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.36797787
_cell_length_b 12.26793638
_cell_length_c 12.26911504
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca16Sb11
_chemical_formula_sum 'Ca32 Sb22'
_cell_volume 1711.07077328
_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 0.13462679 -0.00000000 0.50000000 1.0
Ca Ca1 1 0.86537321 0.50000000 0.00000000 1.0
Ca Ca2 1 0.50079251 0.86929137 0.36930854 1.0
Ca Ca3 1 0.49920749 0.63070863 0.86930854 1.0
Ca Ca4 1 0.50079251 0.13070863 0.63069146 1.0
Ca Ca5 1 0.49920749 0.36929137 0.13069146 1.0
Ca Ca6 1 0.99861525 0.91086078 0.20685088 1.0
Ca Ca7 1 0.00138475 0.58913922 0.70685088 1.0
Ca Ca8 1 0.99861525 0.08913922 0.79314912 1.0
Ca Ca9 1 0.00138475 0.41086078 0.29314912 1.0
Ca Ca10 1 0.00139044 0.79323246 0.91077773 1.0
Ca Ca11 1 0.99860956 0.70676754 0.41077773 1.0
Ca Ca12 1 0.00139044 0.20676754 0.08922227 1.0
Ca Ca13 1 0.99860956 0.29323246 0.58922227 1.0
Ca Ca14 1 0.78319739 -0.00000000 0.50000000 1.0
Ca Ca15 1 0.21680261 0.50000000 0.00000000 1.0
Ca Ca16 1 0.28795629 0.79043919 0.07609371 1.0
Ca Ca17 1 0.71204371 0.70956081 0.57609371 1.0
Ca Ca18 1 0.28795629 0.20956081 0.92390629 1.0
Ca Ca19 1 0.71204371 0.29043919 0.42390629 1.0
Ca Ca20 1 0.71175195 0.92411204 0.79063162 1.0
Ca Ca21 1 0.28824805 0.57588796 0.29063162 1.0
Ca Ca22 1 0.71175195 0.07588696 0.20936838 1.0
Ca Ca23 1 0.28824805 0.42411304 0.70936838 1.0
Ca Ca24 1 0.31753761 0.29716299 0.43042548 1.0
Ca Ca25 1 0.68246239 0.20283701 0.93042548 1.0
Ca Ca26 1 0.31753761 0.70283701 0.56957452 1.0
Ca Ca27 1 0.68246239 0.79716299 0.06957452 1.0
Ca Ca28 1 0.68205726 0.56947886 0.29763226 1.0
Ca Ca29 1 0.31794274 0.93052114 0.79763226 1.0
Ca Ca30 1 0.68205726 0.43052114 0.70236774 1.0
Ca Ca31 1 0.31794274 0.06947886 0.20236774 1.0
Sb Sb32 1 0.15163747 0.50000000 0.50000000 1.0
Sb Sb33 1 0.84836253 -0.00000000 0.00000000 1.0
Sb Sb34 1 0.84827800 0.50000000 0.50000000 1.0
Sb Sb35 1 0.15172200 -0.00000000 0.00000000 1.0
Sb Sb36 1 0.03688195 0.64468700 0.14453879 1.0
Sb Sb37 1 0.96311805 0.85531300 0.64453879 1.0
Sb Sb38 1 0.03688195 0.35531300 0.85546121 1.0
Sb Sb39 1 0.96311805 0.14468700 0.35546121 1.0
Sb Sb40 1 0.48515586 0.62637973 0.12646895 1.0
Sb Sb41 1 0.51484414 0.87362027 0.62646895 1.0
Sb Sb42 1 0.48515586 0.37362027 0.87353105 1.0
Sb Sb43 1 0.51484414 0.12637973 0.37353105 1.0
Sb Sb44 1 0.23649759 0.83698958 0.33697931 1.0
Sb Sb45 1 0.76350241 0.66301042 0.83697931 1.0
Sb Sb46 1 0.23649759 0.16301042 0.66302069 1.0
Sb Sb47 1 0.76350241 0.33698958 0.16302069 1.0
Sb Sb48 1 0.76116425 0.81932025 0.31939468 1.0
Sb Sb49 1 0.23883575 0.68067975 0.81939468 1.0
Sb Sb50 1 0.76116425 0.18067975 0.68060532 1.0
Sb Sb51 1 0.23883575 0.31932025 0.18060532 1.0
Sb Sb52 1 0.50008194 0.50000000 0.50000000 1.0
Sb Sb53 1 0.49991806 -0.00000000 0.00000000 1.0
