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CsYbCoO3

Alexandria ALEX

Alex-ID: agm078552268 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
CsYbCoO3
Alex-ID
agm078552268
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
223.00
ų
晶胞参数 a
6.9464
Å
晶胞参数 b
6.9464
Å
晶胞参数 c
9.2873
Å
α 角
90.00
°
β 角
90.00
°
γ 角
150.16
°

组成

元素组成（原子分数）
组成信息
化学式
CsYbCoO3
Cs
2.00 · 16.7%
Yb
2.00 · 16.7%
Co
2.00 · 16.7%
O
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0447
eV/atom
形成能
-2.1599
eV/atom
校正后总能量
-74.6802
eV
原始总能量
-66.7185
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
17.3806
总磁矩
8.0620
μB

其他信息

原型 ID

ABCD3_205_spg12

分解产物

Yb3O4 Yb3CoO4 CsCoO2 Cs3CoO3

计算时间

2025-01-09 20:41:18

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: agm078552268).

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 agm078552268
data_agm078552268
_cell_length_a     6.94641
_cell_length_b     6.94641
_cell_length_c     9.28734
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.15791
_cell_volume       222.99892
_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
  Cs1 Cs 0.72319 0.27681 0.75000 1.00000
  Cs2 Cs 0.27681 0.72319 0.25000 1.00000
  Yb1 Yb 0.00000 0.00000 0.50000 1.00000
  Yb2 Yb 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.54919 0.45081 0.25000 1.00000
  Co2 Co 0.45081 0.54919 0.75000 1.00000
  O1 O 0.60197 0.39803 0.06359 1.00000
  O2 O 0.39803 0.60197 0.93641 1.00000
  O3 O 0.39803 0.60197 0.56359 1.00000
  O4 O 0.60197 0.39803 0.43641 1.00000
  O5 O 0.97157 0.02843 0.25000 1.00000
  O6 O 0.02843 0.97157 0.75000 1.00000
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