Sc7As3
传统材料 TRAMP-ID: mp-1219422 · 空间群: I4/mcm (#140)
基础信息
化学式
Sc7As3
MP-ID
mp-1219422
元素数
2
位点数
40
密度
4.2697
g/cm³
体积
839.21
ų
晶胞参数 a
10.9818
Å
晶胞参数 b
10.9818
Å
晶胞参数 c
10.9810
Å
α 角
97.69
°
β 角
97.69
°
γ 角
137.09
°
空间群
I4/mcm
点群
4/mmm
晶体系统
Tetragonal
Bravais 格子
tI
稳定性
Yes
堆积分数
-
能量属性
形成能/原子
-0.98602
eV/atom
能量/原子
-13.37722
eV/atom
凸包距离
0.0000
eV/atom
未修正能量
-13.3772
eV/atom
体积/原子
20.98
ų
c/a 比
0.9999
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
2.9590
μB
磁有序
Unknown
磁性位点数
0
磁化强度/体积
0.003530
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
Sc · 0.700
元素家族
N/A
溶质分数
0.300
间隙分数
0.000
ROM 混合特征雷达
评级与分类
评级 Tier
A
评分
0.643
家族
Binary Alloy
基质元素
Sc · 0.700
关联任务
引用参考
Materials Project 官方页面
https://materialsproject.org/materials/mp-1219422
参考引用
The crystal structure and related material properties of Sc7As3 were obtained from the Materials Project database (MP-ID: mp-1219422, 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_Sc7As3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.98177299
_cell_length_b 10.98177307
_cell_length_c 10.98101771
_cell_angle_alpha 97.68901649
_cell_angle_beta 97.68901613
_cell_angle_gamma 137.08765473
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc7As3
_chemical_formula_sum 'Sc28 As12'
_cell_volume 839.20628213
_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
Sc Sc0 1 0.13651593 0.63651594 0.16387326 1.0
Sc Sc1 1 0.47264301 0.97264302 0.83612559 1.0
Sc Sc2 1 0.97262302 0.13648988 0.49998799 1.0
Sc Sc3 1 0.63648988 0.47262301 0.49998799 1.0
Sc Sc4 1 0.86348407 0.36348406 0.83612674 1.0
Sc Sc5 1 0.52735699 0.02735698 0.16387441 1.0
Sc Sc6 1 0.02737698 0.86351012 0.50001201 1.0
Sc Sc7 1 0.36351012 0.52737699 0.50001201 1.0
Sc Sc8 1 0.62534266 0.61921087 0.24452633 1.0
Sc Sc9 1 0.37465734 0.38078913 0.75547367 1.0
Sc Sc10 1 0.87466734 0.11921524 0.99385515 1.0
Sc Sc11 1 0.12533266 0.88078476 0.00614485 1.0
Sc Sc12 1 0.61921528 0.37466738 0.99385517 1.0
Sc Sc13 1 0.38078472 0.62533262 0.00614483 1.0
Sc Sc14 1 0.11921080 0.12534271 0.24452635 1.0
Sc Sc15 1 0.88078920 0.87465729 0.75547365 1.0
Sc Sc16 1 0.51923649 0.82811487 0.34734123 1.0
Sc Sc17 1 0.48076351 0.17188513 0.65265877 1.0
Sc Sc18 1 0.98079465 0.32814573 0.30890218 1.0
Sc Sc19 1 0.01920535 0.67185427 0.69109782 1.0
Sc Sc20 1 0.82814579 0.48079463 0.30890219 1.0
Sc Sc21 1 0.17185421 0.51920537 0.69109781 1.0
Sc Sc22 1 0.32811485 0.01923652 0.34734125 1.0
Sc Sc23 1 0.67188515 0.98076348 0.65265875 1.0
Sc Sc24 1 0.25000369 0.24999625 0.00000000 1.0
Sc Sc25 1 0.74999631 0.75000375 -0.00000000 1.0
Sc Sc26 1 0.74995428 0.24995427 0.50003631 1.0
Sc Sc27 1 0.25004572 0.75004573 0.49996369 1.0
As As28 1 0.25000002 0.44436347 0.19436544 1.0
As As29 1 0.24997170 0.05562107 0.80562260 1.0
As As30 1 0.75002830 0.94437893 0.19437740 1.0
As As31 1 0.74999998 0.55563653 0.80563456 1.0
As As32 1 0.44437891 0.25002829 0.19437739 1.0
As As33 1 0.05563653 0.24999998 0.80563457 1.0
As As34 1 0.94436347 0.75000002 0.19436543 1.0
As As35 1 0.55562109 0.74997171 0.80562261 1.0
As As36 1 0.22032487 0.72032486 0.94060591 1.0
As As37 1 0.77967513 0.27967514 0.05939409 1.0
As As38 1 0.27968793 0.22031207 0.49999999 1.0
As As39 1 0.72031207 0.77968793 0.50000001 1.0