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Sc6In2HC

Alexandria ALEX

Alex-ID: agm007193534 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Sc6In2HC
Alex-ID
agm007193534
元素数
4
位点数
10
空间群
Fm-3m (#225)
晶系
cubic
体积
187.99
ų
晶胞参数 a
6.4300
Å
晶胞参数 b
6.4300
Å
晶胞参数 c
6.4300
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Sc6In2HC
Sc
6.00 · 60.0%
In
2.00 · 20.0%
H
1.00 · 10.0%
C
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0385
eV/atom
形成能
-0.5285
eV/atom
校正后总能量
-61.2770
eV
原始总能量
-61.2770
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.7834
总磁矩
-0.0048
μB

其他信息

原型 ID

ABC2D6_369_spg155

分解产物

Sc3InH4 Sc9In3C2 Sc3In

计算时间

2024-05-04 04:31:18.214501

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007193534).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm007193534
data_agm007193534
_cell_length_a     6.43005
_cell_length_b     6.43005
_cell_length_c     6.43005
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       187.98687
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Sc1 Sc 0.25603 0.25603 0.74397 1.00000
  Sc2 Sc 0.25603 0.74397 0.74397 1.00000
  Sc3 Sc 0.25603 0.74397 0.25603 1.00000
  Sc4 Sc 0.74397 0.25603 0.74397 1.00000
  Sc5 Sc 0.74397 0.25603 0.25603 1.00000
  Sc6 Sc 0.74397 0.74397 0.25603 1.00000
  In1 In 0.25000 0.25000 0.25000 1.00000
  In2 In 0.75000 0.75000 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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