PaCo7B2

Alexandria ALEX

Alex-ID: agm003512554 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

PaCo7B2

Alex-ID

agm003512554

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

120.93

Å³

晶胞参数 a

3.9045

晶胞参数 b

5.8423

晶胞参数 c

5.8423

α 角

114.85

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

PaCo7B2

1.00 · 10.0%

7.00 · 70.0%

2.00 · 20.0%

能量与稳定性

凸包上方能量

0.3289

eV/atom

形成能

0.0035

eV/atom

校正后总能量

-72.6850

原始总能量

-72.6850

电子结构

间接带隙

0.0000

直接带隙

0.0047

费米能级态密度

11.2552

总磁矩

4.7536

μB

其他信息

原型 ID

AB2C7_17_spg65

分解产物

Pa(Co2B)6 Pa2Co6B Co

计算时间

2022-03-12 16:23:06.520398

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: agm003512554).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003512554
data_agm003512554
_cell_length_a     3.90455
_cell_length_b     5.84232
_cell_length_c     5.84233
_cell_angle_alpha  114.85458
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       120.92882
_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
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.69583 0.30417 1.00000
  Co2 Co 0.00000 0.30417 0.69583 1.00000
  Co3 Co 0.50000 0.05823 0.32747 1.00000
  Co4 Co 0.50000 0.94177 0.67253 1.00000
  Co5 Co 0.50000 0.32747 0.05823 1.00000
  Co6 Co 0.50000 0.67253 0.94177 1.00000
  Co7 Co 0.50000 0.50000 0.50000 1.00000
  B1 B 0.50000 0.70233 0.29767 1.00000
  B2 B 0.50000 0.29767 0.70233 1.00000

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