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TbMoOs

Alexandria ALEX

Alex-ID: agm005697795 · 空间群: Imma (#74)

基础信息

化学式
TbMoOs
Alex-ID
agm005697795
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
114.13
ų
晶胞参数 a
5.3458
Å
晶胞参数 b
5.4070
Å
晶胞参数 c
5.4070
Å
α 角
63.99
°
β 角
60.37
°
γ 角
60.37
°

组成

元素组成(原子分数)
组成信息
化学式
TbMoOs
Tb
2.00 · 33.3%
Mo
2.00 · 33.3%
Os
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0297
eV/atom
形成能
-0.1557
eV/atom
校正后总能量
-54.3204
eV
原始总能量
-54.3204
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
5.3557
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_63_spg74

分解产物

Tb2MoOs3 Tb5Os2 Mo

计算时间

2023-06-17 20:44:35.385257

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: agm005697795).

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 agm005697795
data_agm005697795
_cell_length_a     5.34578
_cell_length_b     5.40697
_cell_length_c     5.40697
_cell_angle_alpha  63.99063
_cell_angle_beta   60.37364
_cell_angle_gamma  60.37363
_cell_volume       114.12907
_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
  Tb1 Tb 0.87017 0.37983 0.37983 1.00000
  Tb2 Tb 0.12983 0.62017 0.62017 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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