基础信息
化学式
Sc(TaRe6)4
MP-ID
mp-3212320
元素数
3
位点数
29
密度
19.2175
g/cm³
体积
452.58
ų
晶胞参数 a
8.3773
Å
晶胞参数 b
8.3773
Å
晶胞参数 c
8.3773
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°
空间群
I-43m
点群
-43m
晶体系统
Cubic
Bravais 格子
cI
稳定性
Yes
堆积分数
0.6802
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 |
|---|---|---|---|
| 12.94 | 6.8401 | 5.3 | (1,0,-1) |
| 22.51 | 3.9491 | 3.5 | (1,1,0) |
| 26.05 | 3.4200 | 1.1 | (2,-2,0) |
| 26.05 | 3.4200 | 1.1 | (2,0,0) |
| 32.05 | 2.7924 | 2.2 | (1,1,1) |
| 37.18 | 2.4183 | 4.1 | (2,-2,-2) |
| 37.18 | 2.4183 | 8.2 | (2,2,-2) |
| 39.52 | 2.2800 | 100.0 | (3,-2,1) |
| 39.52 | 2.2800 | 50.0 | (3,0,-3) |
| 43.90 | 2.0624 | 30.7 | (2,1,1) |
| 43.90 | 2.0624 | 15.4 | (4,-1,-1) |
| 45.96 | 1.9746 | 12.2 | (2,2,0) |
| 45.96 | 1.9746 | 1.1 | (2,2,-4) |
| 47.95 | 1.8971 | 18.6 | (3,-2,2) |
| 47.95 | 1.8971 | 14.3 | (3,1,0) |
| 55.38 | 1.6590 | 1.8 | (4,-1,-4) |
| 63.83 | 1.4583 | 2.3 | (5,-3,1) |
| 67.03 | 1.3962 | 8.9 | (2,2,2) |
| 68.60 | 1.3680 | 4.8 | (4,-3,3) |
| 68.60 | 1.3680 | 9.5 | (6,-1,-3) |
| 71.70 | 1.3164 | 19.2 | (5,-4,2) |
| 71.70 | 1.3164 | 11.1 | (6,-1,-1) |
| 71.70 | 1.3164 | 8.9 | (6,0,-3) |
| 73.22 | 1.2927 | 5.9 | (4,0,2) |
能量属性
形成能/原子
-0.21606
eV/atom
能量/原子
-50.68574
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-50.6857
eV/atom
体积/原子
15.61
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
0.0217
μB
磁有序
NM
磁性位点数
0
磁化强度/体积
0.000050
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
Re · 0.828
元素家族
N/A
溶质分数
0.172
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.699
家族
Re-rich Multi-Component
基质元素
Re · 0.828
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-3212320
参考引用
The crystal structure and related material properties of Sc(TaRe6)4 were obtained from the Materials Project database (MP-ID: mp-3212320, 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_Sc(TaRe6)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.37733216
_cell_length_b 8.37733251
_cell_length_c 8.37733201
_cell_angle_alpha 109.47121229
_cell_angle_beta 109.47121312
_cell_angle_gamma 109.47123406
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc(TaRe6)4
_chemical_formula_sum 'Sc1 Ta4 Re24'
_cell_volume 452.57998014
_cell_formula_units_Z 1
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
Sc Sc0 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta1 1 0.63103683 1.00000000 0.00000000 1.0
Ta Ta2 1 1.00000000 0.63103683 0.00000000 1.0
Ta Ta3 1 0.00000000 0.00000000 0.63103683 1.0
Ta Ta4 1 0.36896317 0.36896317 0.36896317 1.0
Re Re5 1 0.39967072 0.68165088 0.00000000 1.0
Re Re6 1 0.71801884 0.31834912 0.31834912 1.0
Re Re7 1 0.39967072 1.00000000 0.68165088 1.0
Re Re8 1 0.68165088 0.39967072 0.00000000 1.0
Re Re9 1 0.00000000 0.39967072 0.68165088 1.0
Re Re10 1 0.31834912 0.71801884 0.31834912 1.0
Re Re11 1 0.31834912 0.31834912 0.71801884 1.0
Re Re12 1 0.00000000 0.68165088 0.39967072 1.0
Re Re13 1 0.68165088 0.00000000 0.39967072 1.0
Re Re14 1 0.60032928 0.60032928 0.28198116 1.0
Re Re15 1 0.28198116 0.60032928 0.60032928 1.0
Re Re16 1 0.60032928 0.28198116 0.60032928 1.0
Re Re17 1 0.37619005 0.19435841 1.00000000 1.0
Re Re18 1 0.18183164 0.80564159 0.80564159 1.0
Re Re19 1 0.37619005 1.00000000 0.19435841 1.0
Re Re20 1 0.19435841 0.37619005 1.00000000 1.0
Re Re21 1 1.00000000 0.37619005 0.19435841 1.0
Re Re22 1 0.80564159 0.18183164 0.80564159 1.0
Re Re23 1 0.80564159 0.80564159 0.18183164 1.0
Re Re24 1 0.00000000 0.19435841 0.37619005 1.0
Re Re25 1 0.19435841 0.00000000 0.37619005 1.0
Re Re26 1 0.62380995 0.62380995 0.81816836 1.0
Re Re27 1 0.81816836 0.62380995 0.62380995 1.0
Re Re28 1 0.62380995 0.81816836 0.62380995 1.0
