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TmCrOs

Alexandria ALEX

Alex-ID: agm005698121 · 空间群: Imma (#74)

基础信息

化学式
TmCrOs
Alex-ID
agm005698121
元素数
3
位点数
6
空间群
Imma (#74)
晶系
orthorhombic
体积
101.35
ų
晶胞参数 a
5.0878
Å
晶胞参数 b
5.2088
Å
晶胞参数 c
5.2088
Å
α 角
63.86
°
β 角
60.77
°
γ 角
60.77
°

组成

元素组成(原子分数)
组成信息
化学式
TmCrOs
Tm
2.00 · 33.3%
Cr
2.00 · 33.3%
Os
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0576
eV/atom
形成能
-0.1770
eV/atom
校正后总能量
-51.7113
eV
原始总能量
-51.7113
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0241
eV
费米能级态密度
6.0121
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_63_spg74

分解产物

Tm5Os2 Cr TmOs2

计算时间

2023-06-17 06:17:19.393135

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: agm005698121).

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 agm005698121
data_agm005698121
_cell_length_a     5.08784
_cell_length_b     5.20885
_cell_length_c     5.20885
_cell_angle_alpha  63.85549
_cell_angle_beta   60.76558
_cell_angle_gamma  60.76557
_cell_volume       101.34713
_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
  Tm1 Tm 0.87428 0.37572 0.37572 1.00000
  Tm2 Tm 0.12572 0.62428 0.62428 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 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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