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BaTm2CoO5

Alexandria ALEX

Alex-ID: agm005175803 · 空间群: Immm (#71)

基础信息

化学式
BaTm2CoO5
Alex-ID
agm005175803
元素数
4
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
123.60
ų
晶胞参数 a
3.7570
Å
晶胞参数 b
5.7634
Å
晶胞参数 c
6.6644
Å
α 角
115.62
°
β 角
106.37
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaTm2CoO5
Ba
1.00 · 11.1%
Tm
2.00 · 22.2%
Co
1.00 · 11.1%
O
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0292
eV/atom
形成能
-3.1904
eV/atom
校正后总能量
-71.4944
eV
原始总能量
-66.1089
eV

电子结构

间接带隙
1.2735
eV
直接带隙
2.4635
eV
费米能级态密度
-0.0003
总磁矩
2.9950
μB

其他信息

原型 ID

ABC2D5_40_spg71

分解产物

Ba6Tm2Co4O15 Tm2O3 Co

计算时间

2023-01-17 09:29:29.299034

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: agm005175803).

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 agm005175803
data_agm005175803
_cell_length_a     3.75705
_cell_length_b     5.76343
_cell_length_c     6.66442
_cell_angle_alpha  115.62017
_cell_angle_beta   106.37204
_cell_angle_gamma  90.00000
_cell_volume       123.59830
_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
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Tm1 Tm 0.20378 0.20378 0.40756 1.00000
  Tm2 Tm 0.79622 0.79622 0.59244 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  O1 O 0.65308 0.91261 0.30615 1.00000
  O2 O 0.34692 0.08739 0.69385 1.00000
  O3 O 0.34692 0.60646 0.69385 1.00000
  O4 O 0.65308 0.39354 0.30615 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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