Ba2Ce2CoSb2

Alexandria ALEX

Alex-ID: agm024363445 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Ba2Ce2CoSb2

Alex-ID

agm024363445

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

232.82

Å³

晶胞参数 a

9.9162

晶胞参数 b

9.9162

晶胞参数 c

9.9162

α 角

150.71

β 角

150.71

γ 角

41.90

组成

元素组成（原子分数）

组成信息

化学式

Ba2Ce2CoSb2

2.00 · 28.6%

1.00 · 14.3%

2.00 · 28.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.7825

eV/atom

校正后总能量

-36.5413

原始总能量

-36.5413

电子结构

间接带隙

0.0000

直接带隙

0.0037

费米能级态密度

9.0014

总磁矩

1.0150

μB

其他信息

原型 ID

AB2C2D2_520_spg69

分解产物

Ba2Ce2CoSb2

计算时间

2024-11-07 05:44:19.312074

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: agm024363445).

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 agm024363445
data_agm024363445
_cell_length_a     9.91618
_cell_length_b     9.91618
_cell_length_c     9.91618
_cell_angle_alpha  150.71122
_cell_angle_beta   150.71122
_cell_angle_gamma  41.89841
_cell_volume       232.81543
_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 0.17491 0.17491 0.00000 1.00000
  Ba2 Ba 0.82509 0.82509 0.00000 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.37555 0.37555 0.00000 1.00000
  Sb2 Sb 0.62445 0.62445 0.00000 1.00000

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