导航

HEAS Data Platform · 材料科学计算数据库

ThReMo

Alexandria ALEX

Alex-ID: agm005697760 · 空间群: Imma (#74)

基础信息

化学式
ThReMo
Alex-ID
agm005697760
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
122.33
ų
晶胞参数 a
5.7917
Å
晶胞参数 b
5.4748
Å
晶胞参数 c
5.4748
Å
α 角
64.62
°
β 角
58.07
°
γ 角
58.07
°

组成

元素组成(原子分数)
组成信息
化学式
ThReMo
Th
2.00 · 33.3%
Re
2.00 · 33.3%
Mo
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0591
eV/atom
形成能
0.0105
eV/atom
校正后总能量
-61.3403
eV
原始总能量
-61.3403
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0766
eV
费米能级态密度
4.9453
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC_7755_spg74

分解产物

Th7Re3 ThRe2 Mo

计算时间

2023-06-17 21:04:26.785304

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: agm005697760).

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 agm005697760
data_agm005697760
_cell_length_a     5.79172
_cell_length_b     5.47481
_cell_length_c     5.47481
_cell_angle_alpha  64.61528
_cell_angle_beta   58.06592
_cell_angle_gamma  58.06592
_cell_volume       122.32713
_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
  Th1 Th 0.87771 0.37229 0.37229 1.00000
  Th2 Th 0.12229 0.62771 0.62771 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.50000 1.00000
获取直接链接