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Ho2Th2Sc3

Alexandria ALEX

Alex-ID: agm005551663 · 空间群: C2/m (#12)

基础信息

化学式
Ho2Th2Sc3
Alex-ID
agm005551663
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
199.97
ų
晶胞参数 a
4.8635
Å
晶胞参数 b
5.9341
Å
晶胞参数 c
9.0573
Å
α 角
57.16
°
β 角
74.43
°
γ 角
65.81
°

组成

元素组成(原子分数)
组成信息
化学式
Ho2Th2Sc3
Ho
2.00 · 28.6%
Th
2.00 · 28.6%
Sc
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0561
eV/atom
形成能
0.0460
eV/atom
校正后总能量
-42.6742
eV
原始总能量
-42.6742
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
11.3145
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_196_spg12

分解产物

HoTh Sc

计算时间

2023-06-09 20:27:06.630378

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: agm005551663).

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 agm005551663
data_agm005551663
_cell_length_a     4.86346
_cell_length_b     5.93410
_cell_length_c     9.05733
_cell_angle_alpha  57.16118
_cell_angle_beta   74.42601
_cell_angle_gamma  65.80836
_cell_volume       199.97264
_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 0.07289 0.56833 0.28588 1.00000
  Ho2 Ho 0.92711 0.43167 0.71412 1.00000
  Th1 Th 0.21484 0.71554 0.85478 1.00000
  Th2 Th 0.78516 0.28446 0.14522 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.35418 0.86456 0.42709 1.00000
  Sc3 Sc 0.64582 0.13544 0.57291 1.00000
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