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CeCuAsSe

Alexandria ALEX

Alex-ID: agm005203497 · 空间群: P4/nmm (#129)

基础信息

化学式
CeCuAsSe
Alex-ID
agm005203497
元素数
4
位点数
8
空间群
P4/nmm (#129)
晶系
tetragonal
体积
161.05
ų
晶胞参数 a
4.1773
Å
晶胞参数 b
4.1773
Å
晶胞参数 c
9.2290
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
CeCuAsSe
Ce
2.00 · 25.0%
Cu
2.00 · 25.0%
As
2.00 · 25.0%
Se
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1682
eV/atom
形成能
-0.9204
eV/atom
校正后总能量
-43.8314
eV
原始总能量
-43.8314
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.1615
总磁矩
0.9224
μB

其他信息

原型 ID

ABCD_0_spg129

分解产物

CeAsSe Cu

计算时间

2022-07-10 11:11:39.547559

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: agm005203497).

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 agm005203497
data_agm005203497
_cell_length_a     4.17733
_cell_length_b     4.17733
_cell_length_c     9.22899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.04650
_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
  Ce1 Ce 0.00000 0.50000 0.76872 1.00000
  Ce2 Ce 0.50000 0.00000 0.23128 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.50000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.00000 0.65681 1.00000
  As2 As 0.00000 0.50000 0.34319 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.00000 0.00000 0.00000 1.00000
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