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CoBMo

Alexandria ALEX

Alex-ID: agm005674203 · 空间群: Pmma (#51)

Alexandria Database API

基础信息

化学式
CoBMo
Alex-ID
agm005674203
元素数
3
位点数
18
空间群
Pmma (#51)
晶系
orthorhombic
体积
186.62
ų
晶胞参数 a
3.2074
Å
晶胞参数 b
5.8237
Å
晶胞参数 c
9.9910
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CoBMo
Co
6.00 · 33.3%
B
6.00 · 33.3%
Mo
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.1021
eV/atom
形成能
-0.3348
eV/atom
校正后总能量
-153.8203
eV
原始总能量
-153.8203
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0180
eV
费米能级态密度
16.6444
总磁矩
0.7953
μB

其他信息

原型 ID

ABC_337_spg51

分解产物

CoBMo

计算时间

2023-06-16 21:48:44.594489

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: agm005674203).

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 agm005674203
data_agm005674203
_cell_length_a     3.20741
_cell_length_b     5.82368
_cell_length_c     9.99100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.62104
_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
  Co1 Co 0.50000 0.43457 0.12350 1.00000
  Co2 Co 0.50000 0.56543 0.87650 1.00000
  Co3 Co 0.50000 0.43457 0.37650 1.00000
  Co4 Co 0.50000 0.56543 0.62350 1.00000
  Co5 Co 0.50000 0.79151 0.25000 1.00000
  Co6 Co 0.50000 0.20849 0.75000 1.00000
  B1 B 0.50000 0.04832 0.08824 1.00000
  B2 B 0.50000 0.95168 0.91176 1.00000
  B3 B 0.50000 0.04832 0.41176 1.00000
  B4 B 0.50000 0.95168 0.58824 1.00000
  B5 B 0.00000 0.55240 0.25000 1.00000
  B6 B 0.00000 0.44760 0.75000 1.00000
  Mo1 Mo 0.00000 0.23269 0.95709 1.00000
  Mo2 Mo 0.00000 0.76731 0.04291 1.00000
  Mo3 Mo 0.00000 0.23269 0.54291 1.00000
  Mo4 Mo 0.00000 0.76731 0.45709 1.00000
  Mo5 Mo 0.00000 0.13953 0.25000 1.00000
  Mo6 Mo 0.00000 0.86047 0.75000 1.00000
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