基础信息
化学式
Bi3Pt3O11
MP-ID
mp-560373
元素数
3
位点数
68
密度
11.0775
g/cm³
体积
832.37
ų
晶胞参数 a
9.4067
Å
晶胞参数 b
9.4068
Å
晶胞参数 c
9.4067
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
空间群
Pn-3
点群
m-3
晶体系统
Cubic
Bravais 格子
cP
稳定性
Yes
堆积分数
0.5236
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 |
|---|---|---|---|
| 16.32 | 5.4310 | 1.1 | (1,1,1) |
| 16.32 | 5.4310 | 2.2 | (1,1,-1) |
| 16.32 | 5.4310 | 1.1 | (1,-1,1) |
| 18.87 | 4.7034 | 2.5 | (0,2,0) |
| 18.87 | 4.7034 | 2.5 | (0,0,2) |
| 18.87 | 4.7034 | 2.5 | (2,0,0) |
| 23.16 | 3.8403 | 2.4 | (1,2,-1) |
| 23.16 | 3.8403 | 1.6 | (2,1,1) |
| 23.16 | 3.8403 | 1.6 | (1,-1,2) |
| 26.81 | 3.3258 | 7.0 | (0,2,2) |
| 26.81 | 3.3258 | 7.0 | (2,2,0) |
| 26.81 | 3.3258 | 7.0 | (0,2,-2) |
| 26.81 | 3.3258 | 7.0 | (2,0,-2) |
| 26.81 | 3.3258 | 7.0 | (2,0,2) |
| 26.81 | 3.3258 | 7.0 | (2,-2,0) |
| 28.47 | 3.1356 | 9.6 | (1,2,2) |
| 28.47 | 3.1356 | 9.6 | (1,-2,-2) |
| 28.47 | 3.1356 | 19.3 | (2,2,1) |
| 28.47 | 3.1356 | 9.6 | (2,2,-1) |
| 28.47 | 3.1356 | 19.3 | (2,1,-2) |
| 28.47 | 3.1356 | 9.6 | (2,1,2) |
| 28.47 | 3.1356 | 9.6 | (2,-2,-1) |
| 28.47 | 3.1356 | 9.6 | (1,-2,2) |
| 28.47 | 3.1356 | 19.3 | (2,-1,2) |
能量属性
形成能/原子
-1.32411
eV/atom
能量/原子
-6.28358
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-24.2882
eV/atom
体积/原子
12.24
ų
c/a 比
1.0000
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
0.1446
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000170
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
O · 0.647
元素家族
N/A
溶质分数
0.353
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.610
家族
O-rich Multi-Component
基质元素
O · 0.647
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-560373
参考引用
The crystal structure and related material properties of Bi3Pt3O11 were obtained from the Materials Project database (MP-ID: mp-560373, 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
|
拖拽旋转 · 滚轮缩放 · 右键平移
原始 CIF 数据
# generated using pymatgen
data_Bi3Pt3O11
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.40669483
_cell_length_b 9.40674912
_cell_length_c 9.40674177
_cell_angle_alpha 89.99984395
_cell_angle_beta 90.00009995
_cell_angle_gamma 89.99983213
_symmetry_Int_Tables_number 1
_chemical_formula_structural Bi3Pt3O11
_chemical_formula_sum 'Bi12 Pt12 O44'
_cell_volume 832.36888723
_cell_formula_units_Z 4
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
Bi Bi0 1 0.86728417 0.13271431 0.86728271 1.0
Bi Bi1 1 0.13271114 0.13271583 0.13271860 1.0
Bi Bi2 1 0.36728935 0.63271799 0.63271930 1.0
Bi Bi3 1 0.63271583 0.36728569 0.63271729 1.0
Bi Bi4 1 0.86728068 0.86728006 0.13272052 1.0
Bi Bi5 1 0.13271065 0.86728201 0.86728070 1.0
Bi Bi6 1 0.25000000 0.75000000 0.25000000 1.0
Bi Bi7 1 0.63271932 0.63271994 0.36727948 1.0
Bi Bi8 1 0.75000000 0.75000000 0.75000000 1.0
Bi Bi9 1 0.25000000 0.25000000 0.75000000 1.0
Bi Bi10 1 0.75000000 0.25000000 0.25000000 1.0
Bi Bi11 1 0.36728886 0.36728417 0.36728140 1.0
Pt Pt12 1 0.49999991 0.15795877 -0.00000140 1.0
Pt Pt13 1 0.00000248 0.49999994 0.84205293 1.0
Pt Pt14 1 0.49999752 0.00000006 0.65794707 1.0
Pt Pt15 1 0.50000694 0.00000096 0.34205597 1.0
Pt Pt16 1 0.15794706 0.00000639 0.50000488 1.0
Pt Pt17 1 0.65795033 0.50000180 0.00000268 1.0
Pt Pt18 1 0.99999306 0.49999904 0.15794403 1.0
Pt Pt19 1 0.84204967 -0.00000180 0.49999732 1.0
Pt Pt20 1 0.00000009 0.34204123 0.50000140 1.0
Pt Pt21 1 0.34205294 0.49999361 -0.00000488 1.0
Pt Pt22 1 0.99999364 0.65795606 0.50000282 1.0
Pt Pt23 1 0.50000636 0.84204394 -0.00000282 1.0
O O24 1 0.89724645 0.10275485 0.10275506 1.0
O O25 1 0.50000664 0.85455833 0.50000217 1.0
O O26 1 0.83140363 0.21152267 0.49440193 1.0
O O27 1 0.60275325 0.60275572 0.60275567 1.0
O O28 1 0.33141035 0.71152266 0.00559173 1.0
O O29 1 0.99999794 0.00000005 0.64544138 1.0
O O30 1 0.89724675 0.89724428 0.89724433 1.0
O O31 1 0.83140216 0.78847659 0.50559520 1.0
O O32 1 0.71153578 0.00559431 0.33141316 1.0
O O33 1 0.39724819 0.39724419 0.60275713 1.0
O O34 1 0.16858965 0.78847734 0.49440827 1.0
O O35 1 0.16859266 0.21152561 0.50559912 1.0
O O36 1 0.60275355 0.39724515 0.39724494 1.0
O O37 1 0.50559986 0.16859681 0.21153946 1.0
O O38 1 0.66859784 0.71152341 0.99440480 1.0
O O39 1 0.28846924 0.99440819 0.33141803 1.0
O O40 1 0.49440267 0.16859661 0.78845878 1.0
O O41 1 0.39725195 0.60275311 0.39724805 1.0
O O42 1 0.85454873 0.50000084 0.49999869 1.0
O O43 1 0.21153076 0.50559181 0.16858197 1.0
O O44 1 0.71153249 0.99440180 0.66858482 1.0
O O45 1 0.00558596 0.66859598 0.28845977 1.0
O O46 1 0.99440014 0.33140319 0.28846054 1.0
O O47 1 0.28846754 0.00559911 0.66858545 1.0
O O48 1 0.78846422 0.49440569 0.16858684 1.0
O O49 1 0.33140734 0.28847439 0.99440088 1.0
O O50 1 0.50559783 0.83140387 0.78845831 1.0
O O51 1 0.78846751 0.50559820 0.83141518 1.0
O O52 1 0.35455622 0.00000127 -0.00000311 1.0
O O53 1 0.50000189 0.14544394 0.50000050 1.0
O O54 1 0.10274805 0.89724689 0.10275195 1.0
O O55 1 0.99999336 0.64544167 -0.00000217 1.0
O O56 1 0.49441404 0.83140402 0.21154023 1.0
O O57 1 0.21153246 0.49440089 0.83141455 1.0
O O58 1 0.10275181 0.10275581 0.89724287 1.0
O O59 1 0.66859637 0.28847733 0.00559807 1.0
O O60 1 0.50000206 0.49999995 0.85455862 1.0
O O61 1 0.99999652 0.00000091 0.35456086 1.0
O O62 1 0.99440217 0.66859613 0.71154169 1.0
O O63 1 0.14544378 0.49999873 0.50000311 1.0
O O64 1 0.64545127 -0.00000084 0.00000131 1.0
O O65 1 0.00559733 0.33140339 0.71154122 1.0
O O66 1 0.50000348 0.49999909 0.14543914 1.0
O O67 1 0.99999811 0.35455606 -0.00000050 1.0
