导航

HEAS Data Platform · 材料科学计算数据库

Ce2(ThOs)3

Alexandria ALEX

Alex-ID: agm009809272 · 空间群: Immm (#71)

基础信息

化学式
Ce2(ThOs)3
Alex-ID
agm009809272
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
187.68
ų
晶胞参数 a
10.1689
Å
晶胞参数 b
10.1689
Å
晶胞参数 c
10.1689
Å
α 角
159.38
°
β 角
149.51
°
γ 角
37.09
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2(ThOs)3
Ce
2.00 · 25.0%
Th
3.00 · 37.5%
Os
3.00 · 37.5%

能量与稳定性

凸包上方能量
0.1770
eV/atom
形成能
-0.0992
eV/atom
校正后总能量
-68.6181
eV
原始总能量
-68.6181
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0214
eV
费米能级态密度
10.4340
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_15_spg12

分解产物

Ce4Os3 Th7Os3 CeOs2

计算时间

2024-05-28 17:10:31.534782

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: agm009809272).

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 agm009809272
data_agm009809272
_cell_length_a     10.16889
_cell_length_b     10.16889
_cell_length_c     10.16889
_cell_angle_alpha  159.37838
_cell_angle_beta   149.50949
_cell_angle_gamma  37.09468
_cell_volume       187.67898
_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
  Ce1 Ce 0.76180 0.76180 0.00000 1.00000
  Ce2 Ce 0.23820 0.23820 0.00000 1.00000
  Th1 Th 0.38083 0.88083 0.50000 1.00000
  Th2 Th 0.61917 0.11917 0.50000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.87433 0.37433 0.50000 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
  Os3 Os 0.12567 0.62567 0.50000 1.00000
获取直接链接