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HoSc2As3

Alexandria ALEX

Alex-ID: agm005652875 · 空间群: Immm (#71)

基础信息

化学式
HoSc2As3
Alex-ID
agm005652875
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
131.55
ų
晶胞参数 a
3.9548
Å
晶胞参数 b
5.6134
Å
晶胞参数 c
6.8487
Å
α 角
114.19
°
β 角
106.78
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
HoSc2As3
Ho
1.00 · 16.7%
Sc
2.00 · 33.3%
As
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0183
eV/atom
形成能
-1.4097
eV/atom
校正后总能量
-39.6484
eV
原始总能量
-39.6484
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2708
eV
费米能级态密度
1.1292
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_873_spg71

分解产物

ScAs HoAs

计算时间

2023-08-24 17:42:46.697962

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: agm005652875).

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 agm005652875
data_agm005652875
_cell_length_a     3.95476
_cell_length_b     5.61340
_cell_length_c     6.84869
_cell_angle_alpha  114.19326
_cell_angle_beta   106.78155
_cell_angle_gamma  90.00001
_cell_volume       131.55418
_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
  Ho1 Ho 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.66514 0.16514 0.33029 1.00000
  Sc2 Sc 0.33486 0.83486 0.66971 1.00000
  As1 As 0.32581 0.32581 0.65161 1.00000
  As2 As 0.00000 0.00000 0.00000 1.00000
  As3 As 0.67419 0.67419 0.34839 1.00000
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