基础信息
化学式
Al21Pt8
MP-ID
mp-1982
元素数
2
位点数
58
密度
7.8899
g/cm³
体积
895.44
ų
晶胞参数 a
10.5996
Å
晶胞参数 b
10.5997
Å
晶胞参数 c
10.5997
Å
α 角
104.71
°
β 角
104.71
°
γ 角
119.49
°
空间群
I4_1/a
点群
4/m
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 |
|---|---|---|---|
| 13.68 | 6.4741 | 1.6 | (1,-1,-1) |
| 13.68 | 6.4741 | 1.6 | (1,-1,1) |
| 17.42 | 5.0907 | 1.0 | (0,1,1) |
| 17.42 | 5.0907 | 1.0 | (1,-2,1) |
| 17.42 | 5.0907 | 1.9 | (1,0,1) |
| 17.42 | 5.0907 | 1.0 | (2,-1,0) |
| 19.39 | 4.5779 | 7.2 | (0,0,2) |
| 19.39 | 4.5779 | 7.2 | (2,-2,0) |
| 21.57 | 4.1199 | 1.4 | (2,0,0) |
| 22.21 | 4.0018 | 5.2 | (1,-2,-1) |
| 22.21 | 4.0017 | 5.2 | (1,-2,2) |
| 22.21 | 4.0017 | 5.2 | (2,-1,-2) |
| 22.21 | 4.0017 | 5.2 | (2,-1,1) |
| 25.63 | 3.4758 | 41.6 | (1,-3,1) |
| 25.63 | 3.4758 | 41.6 | (1,1,1) |
| 25.63 | 3.4758 | 41.6 | (1,1,-3) |
| 25.63 | 3.4758 | 41.6 | (3,-1,-1) |
| 25.95 | 3.4332 | 30.2 | (1,2,-1) |
| 25.95 | 3.4332 | 30.2 | (1,2,-2) |
| 25.95 | 3.4332 | 30.2 | (2,1,-1) |
| 25.95 | 3.4332 | 30.2 | (2,1,-2) |
| 26.18 | 3.4040 | 30.4 | (2,-3,0) |
| 26.18 | 3.4040 | 39.2 | (0,1,2) |
| 26.18 | 3.4040 | 39.2 | (2,-3,1) |
能量属性
形成能/原子
-0.82758
eV/atom
能量/原子
-19.90605
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-19.9061
eV/atom
体积/原子
15.44
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
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
KVRH
132.661
GPa
GVRH
63.079
GPa
杨氏模量 E
163.347
GPa
泊松比 ν
0.295
Pugh 比 K/G
2.103
维氏硬度估算
-
GPa
韧性
Brittle
各向异性
0.036
拉梅 λ
90.608
GPa
特征分析
元素组成（原子分数）
组成信息
主元 / 基质元素
Al · 0.724
元素家族
N/A
溶质分数
0.276
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.887
家族
Al-based Alloy
基质元素
Al · 0.724
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1982
参考引用
The crystal structure and related material properties of Al21Pt8 were obtained from the Materials Project database (MP-ID: mp-1982, 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_Al21Pt8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.59961065
_cell_length_b 10.59974256
_cell_length_c 10.59967411
_cell_angle_alpha 104.70827289
_cell_angle_beta 104.70811190
_cell_angle_gamma 119.48561935
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al21Pt8
_chemical_formula_sum 'Al42 Pt16'
_cell_volume 895.43926899
_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
Al Al0 1 0.12499515 0.37500511 0.74999504 1.0
Al Al1 1 0.87500485 0.62499489 0.25000496 1.0
Al Al2 1 0.61572758 0.72229429 0.78651713 1.0
Al Al3 1 0.22229953 0.93576938 0.10656906 1.0
Al Al4 1 0.32918490 0.11572302 0.39342597 1.0
Al Al5 1 0.43575485 0.82918862 0.71345941 1.0
Al Al6 1 0.38427242 0.27770571 0.21348287 1.0
Al Al7 1 0.77770047 0.06423062 0.89343094 1.0
Al Al8 1 0.67081510 0.88427698 0.60657403 1.0
Al Al9 1 0.56424515 0.17081138 0.28654059 1.0
Al Al10 1 0.66102141 0.07446484 0.09013008 1.0
Al Al11 1 0.57445939 0.98433607 0.41343836 1.0
Al Al12 1 0.07090650 0.16102357 0.08657663 1.0
Al Al13 1 0.48431955 0.57090073 0.40988076 1.0
Al Al14 1 0.33897859 0.92553516 0.90986992 1.0
Al Al15 1 0.42554061 0.01566393 0.58656164 1.0
Al Al16 1 0.92909350 0.83897643 0.91342337 1.0
Al Al17 1 0.51568045 0.42909927 0.59011924 1.0
Al Al18 1 0.94018454 0.18011667 0.32111695 1.0
Al Al19 1 0.68010994 0.85899175 0.23993847 1.0
Al Al20 1 0.11906920 0.44018704 0.26007723 1.0
Al Al21 1 0.35899991 0.61906762 0.17889352 1.0
Al Al22 1 0.05981546 0.81988333 0.67888305 1.0
Al Al23 1 0.31989006 0.14100825 0.76006153 1.0
Al Al24 1 0.88093080 0.55981296 0.73992277 1.0
Al Al25 1 0.64100009 0.38093238 0.82110648 1.0
Al Al26 1 0.15515677 0.17766648 0.54120079 1.0
Al Al27 1 0.67766786 0.63646795 0.02250846 1.0
Al Al28 1 0.11396704 0.65517201 0.47748554 1.0
Al Al29 1 0.13648169 0.61397156 0.95879439 1.0
Al Al30 1 0.84484323 0.82233352 0.45879921 1.0
Al Al31 1 0.32233214 0.36353205 0.97749154 1.0
Al Al32 1 0.88603296 0.34482799 0.52251446 1.0
Al Al33 1 0.86351831 0.38602844 0.04120561 1.0
Al Al34 1 0.28596611 0.51216397 0.58959321 1.0
Al Al35 1 0.01215937 0.92257450 0.22618993 1.0
Al Al36 1 0.19638867 0.78597649 0.27380717 1.0
Al Al37 1 0.42259203 0.69640520 0.91042229 1.0
Al Al38 1 0.71403389 0.48783603 0.41040679 1.0
Al Al39 1 0.98784063 0.07742550 0.77381007 1.0
Al Al40 1 0.80361133 0.21402351 0.72619283 1.0
Al Al41 1 0.57740797 0.30359480 0.08957771 1.0
Pt Pt42 1 0.85130637 0.37730939 0.28804842 1.0
Pt Pt43 1 0.87732223 0.08926652 0.52602157 1.0
Pt Pt44 1 0.06325808 0.35131243 0.97399873 1.0
Pt Pt45 1 0.58926286 0.56324036 0.21194256 1.0
Pt Pt46 1 0.14869363 0.62269061 0.71195158 1.0
Pt Pt47 1 0.12267777 0.91073348 0.47397843 1.0
Pt Pt48 1 0.93674192 0.64868757 0.02600127 1.0
Pt Pt49 1 0.41073714 0.43675964 0.78805744 1.0
Pt Pt50 1 0.20291163 0.06929257 0.93711578 1.0
Pt Pt51 1 0.56929777 0.13218410 0.86638264 1.0
Pt Pt52 1 0.76579702 0.70290414 0.63360365 1.0
Pt Pt53 1 0.63218912 0.26579931 0.56288960 1.0
Pt Pt54 1 0.79708837 0.93070743 0.06288422 1.0
Pt Pt55 1 0.43070223 0.86781590 0.13361736 1.0
Pt Pt56 1 0.23420298 0.29709586 0.36639635 1.0
Pt Pt57 1 0.36781088 0.73420069 0.43711040 1.0
