基础信息
化学式
Ca10Si3Pt7
MP-ID
mp-1205012
元素数
3
位点数
40
密度
6.6575
g/cm³
体积
923.18
ų
晶胞参数 a
8.7756
Å
晶胞参数 b
8.7756
Å
晶胞参数 c
13.8422
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 |
|---|---|---|---|
| 11.64 | 7.5999 | 6.0 | (1,0,-1,0) |
| 11.64 | 7.5999 | 3.0 | (0,1,-1,0) |
| 12.79 | 6.9211 | 18.8 | (0,0,0,2) |
| 17.33 | 5.1171 | 28.7 | (1,-1,0,-2) |
| 17.33 | 5.1171 | 86.2 | (1,0,-1,2) |
| 17.33 | 5.1171 | 28.7 | (1,-1,0,2) |
| 17.33 | 5.1171 | 28.7 | (0,1,-1,-2) |
| 20.24 | 4.3878 | 17.4 | (2,-1,-1,0) |
| 20.24 | 4.3878 | 17.4 | (1,-2,1,0) |
| 20.24 | 4.3878 | 17.4 | (1,1,-2,0) |
| 21.24 | 4.1827 | 37.2 | (2,-1,-1,-1) |
| 21.24 | 4.1827 | 74.4 | (2,-1,-1,1) |
| 21.24 | 4.1827 | 37.2 | (1,1,-2,1) |
| 21.24 | 4.1827 | 74.4 | (1,1,-2,-1) |
| 23.41 | 3.7999 | 85.2 | (2,-2,0,0) |
| 23.41 | 3.7999 | 85.2 | (2,0,-2,0) |
| 23.41 | 3.7999 | 85.2 | (0,2,-2,0) |
| 24.01 | 3.7058 | 19.7 | (2,-1,-1,-2) |
| 24.01 | 3.7058 | 39.5 | (2,-1,-1,2) |
| 24.01 | 3.7058 | 19.7 | (1,1,-2,2) |
| 24.01 | 3.7058 | 39.5 | (1,1,-2,-2) |
| 25.74 | 3.4606 | 64.9 | (0,0,0,4) |
| 28.06 | 3.1796 | 60.7 | (2,-1,-1,-3) |
| 28.06 | 3.1796 | 60.7 | (2,-1,-1,3) |
能量属性
形成能/原子
-0.99686
eV/atom
能量/原子
-23.85278
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-23.8528
eV/atom
体积/原子
23.08
ų
c/a 比
1.5774
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
Ca · 0.500
元素家族
N/A
溶质分数
0.500
间隙分数
0.150
ROM 混合特征雷达
评级与分类
评级 Tier
B
评分
0.522
家族
Interstitial Alloy
基质元素
Ca · 0.500
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1205012
参考引用
The crystal structure and related material properties of Ca10Si3Pt7 were obtained from the Materials Project database (MP-ID: mp-1205012, 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_Ca10Si3Pt7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.77557928
_cell_length_b 8.77557309
_cell_length_c 13.84222100
_cell_angle_alpha 89.99993236
_cell_angle_beta 90.00002984
_cell_angle_gamma 120.00005260
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca10Si3Pt7
_chemical_formula_sum 'Ca20 Si6 Pt14'
_cell_volume 923.18228513
_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 -0.00000011 0.74079438 0.89308724 1.0
Ca Ca1 1 0.25920571 0.25920548 0.89308706 1.0
Ca Ca2 1 0.74079402 0.00000022 0.89308685 1.0
Ca Ca3 1 0.99999987 0.25919685 0.10687456 1.0
Ca Ca4 1 0.74080236 0.74080309 0.10687481 1.0
Ca Ca5 1 0.25919780 0.00000054 0.10687503 1.0
Ca Ca6 1 0.00000000 0.25919722 0.39312622 1.0
Ca Ca7 1 0.74080258 0.74080237 0.39312599 1.0
Ca Ca8 1 0.25919733 0.00000030 0.39312625 1.0
Ca Ca9 1 0.00000003 0.74079464 0.60691312 1.0
Ca Ca10 1 0.25920559 0.25920560 0.60691295 1.0
Ca Ca11 1 0.74079443 -0.00000013 0.60691302 1.0
Ca Ca12 1 0.66666673 0.33333348 0.99998262 1.0
Ca Ca13 1 0.33333273 0.66666649 0.99998274 1.0
Ca Ca14 1 0.33333326 0.66666646 0.50001796 1.0
Ca Ca15 1 0.66666651 0.33333343 0.50001781 1.0
Ca Ca16 1 0.33333312 0.66666710 0.74999875 1.0
Ca Ca17 1 0.66666637 0.33333221 0.74999866 1.0
Ca Ca18 1 0.66666640 0.33333246 0.25000207 1.0
Ca Ca19 1 0.33333340 0.66666732 0.25000256 1.0
Si Si20 1 0.00000010 0.28517772 0.74999699 1.0
Si Si21 1 0.71482194 0.71482192 0.74999741 1.0
Si Si22 1 0.28517805 -0.00000001 0.74999734 1.0
Si Si23 1 -0.00000007 0.71481461 0.25000271 1.0
Si Si24 1 0.28518559 0.28518576 0.25000227 1.0
Si Si25 1 0.71481434 0.00000002 0.25000216 1.0
Pt Pt26 1 0.00000047 0.00000031 0.74999912 1.0
Pt Pt27 1 0.00000011 0.00000071 0.25000149 1.0
Pt Pt28 1 0.00000070 0.40765863 0.90239354 1.0
Pt Pt29 1 0.59234121 0.59234100 0.90239449 1.0
Pt Pt30 1 0.40765866 -0.00000027 0.90239459 1.0
Pt Pt31 1 -0.00000047 0.59238521 0.09758854 1.0
Pt Pt32 1 0.40761473 0.40761420 0.09758767 1.0
Pt Pt33 1 0.59238465 -0.00000039 0.09758757 1.0
Pt Pt34 1 -0.00000019 0.59238718 0.40241682 1.0
Pt Pt35 1 0.40761247 0.40761254 0.40241608 1.0
Pt Pt36 1 0.59238720 0.00000021 0.40241606 1.0
Pt Pt37 1 0.99999978 0.40765553 0.59759934 1.0
Pt Pt38 1 0.59234445 0.59234438 0.59759975 1.0
Pt Pt39 1 0.40765616 0.00000024 0.59759978 1.0
