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TbOsO3

Alexandria ALEX

Alex-ID: agm002297906 · 空间群: Cmcm (#63)

基础信息

化学式
TbOsO3
Alex-ID
agm002297906
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
117.10
ų
晶胞参数 a
3.3414
Å
晶胞参数 b
5.0738
Å
晶胞参数 c
7.3157
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.23
°

组成

元素组成(原子分数)
组成信息
化学式
TbOsO3
Tb
2.00 · 20.0%
Os
2.00 · 20.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2562
eV/atom
形成能
-2.3800
eV/atom
校正后总能量
-85.2731
eV
原始总能量
-81.0594
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
4.9427
总磁矩
1.6663
μB

其他信息

原型 ID

ABC3_6958_spg38

分解产物

OsO2 Tb5(OsO6)2 Os

计算时间

2023-03-26 12:49:46.013076

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: agm002297906).

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 agm002297906
data_agm002297906
_cell_length_a     3.34139
_cell_length_b     5.07375
_cell_length_c     7.31574
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.23269
_cell_volume       117.10454
_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 0.24226 0.48446 0.75000 1.00000
  Tb2 Tb 0.75774 0.51554 0.25000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.00000 0.00000 0.50000 1.00000
  O1 O 0.37031 0.74074 0.44987 1.00000
  O2 O 0.62969 0.25926 0.55013 1.00000
  O3 O 0.62969 0.25926 0.94987 1.00000
  O4 O 0.37031 0.74074 0.05013 1.00000
  O5 O 0.90700 0.81375 0.75000 1.00000
  O6 O 0.09300 0.18625 0.25000 1.00000
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