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Sc6Sb5H

Alexandria ALEX

Alex-ID: agm003676726 · 空间群: C2/m (#12)

基础信息

化学式
Sc6Sb5H
Alex-ID
agm003676726
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
290.75
ų
晶胞参数 a
7.1108
Å
晶胞参数 b
7.0978
Å
晶胞参数 c
7.0674
Å
α 角
59.86
°
β 角
80.34
°
γ 角
70.49
°

组成

元素组成(原子分数)
组成信息
化学式
Sc6Sb5H
Sc
6.00 · 50.0%
Sb
5.00 · 41.7%
H
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1724
eV/atom
形成能
-0.7338
eV/atom
校正后总能量
-70.6465
eV
原始总能量
-70.6465
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0159
eV
费米能级态密度
4.9571
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_8_spg12

分解产物

Sc5Sb3 ScSb ScH2

计算时间

2022-04-09 21:41:57.218651

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: agm003676726).

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 agm003676726
data_agm003676726
_cell_length_a     7.11076
_cell_length_b     7.09778
_cell_length_c     7.06738
_cell_angle_alpha  59.85764
_cell_angle_beta   80.34393
_cell_angle_gamma  70.48640
_cell_volume       290.74525
_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 0.75459 0.08116 0.33096 1.00000
  Sc2 Sc 0.24541 0.58788 0.33096 1.00000
  Sc3 Sc 0.25731 0.24807 1.00000 1.00000
  Sc4 Sc 0.74269 0.75193 0.00000 1.00000
  Sc5 Sc 0.75459 0.41212 0.66904 1.00000
  Sc6 Sc 0.24541 0.91884 0.66904 1.00000
  Sb1 Sb 0.50000 0.16976 0.66049 1.00000
  Sb2 Sb 1.00000 0.33472 0.33056 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 0.00000 0.66528 0.66944 1.00000
  Sb5 Sb 0.50000 0.83024 0.33951 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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