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HoTh4Sc

Alexandria ALEX

Alex-ID: agm005776284 · 空间群: C2/m (#12)

基础信息

化学式
HoTh4Sc
Alex-ID
agm005776284
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
368.21
ų
晶胞参数 a
6.0958
Å
晶胞参数 b
7.1076
Å
晶胞参数 c
9.2242
Å
α 角
78.89
°
β 角
76.48
°
γ 角
72.97
°

组成

元素组成(原子分数)
组成信息
化学式
HoTh4Sc
Ho
2.00 · 16.7%
Th
8.00 · 66.7%
Sc
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0481
eV/atom
形成能
0.0423
eV/atom
校正后总能量
-80.6920
eV
原始总能量
-80.6920
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0047
eV
费米能级态密度
18.7830
总磁矩
0.0006
μB

其他信息

原型 ID

ABC4_1395_spg12

分解产物

HoTh Th Sc

计算时间

2023-07-31 06:48:02.498312

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: agm005776284).

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 agm005776284
data_agm005776284
_cell_length_a     6.09577
_cell_length_b     7.10763
_cell_length_c     9.22425
_cell_angle_alpha  78.88641
_cell_angle_beta   76.48156
_cell_angle_gamma  72.96965
_cell_volume       368.20685
_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 0.49999 0.75000 0.50000 1.00000
  Ho2 Ho 0.50001 0.25000 0.50000 1.00000
  Th1 Th 0.99413 0.58308 0.67214 1.00000
  Th2 Th 0.49246 0.41781 0.83822 1.00000
  Th3 Th 0.00586 0.91692 0.32787 1.00000
  Th4 Th 0.50754 0.58219 0.16178 1.00000
  Th5 Th 0.50753 0.08219 0.16179 1.00000
  Th6 Th 0.99414 0.08308 0.67213 1.00000
  Th7 Th 0.49247 0.91781 0.83821 1.00000
  Th8 Th 0.00587 0.41692 0.32786 1.00000
  Sc1 Sc 0.99999 0.75004 0.99999 1.00000
  Sc2 Sc 0.00001 0.24996 0.00001 1.00000
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