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Ce8Te4As3O

Alexandria ALEX

Alex-ID: agm004712876 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ce8Te4As3O
Alex-ID
agm004712876
元素数
4
位点数
16
空间群
R-3m (#166)
晶系
trigonal
体积
445.24
ų
晶胞参数 a
8.4444
Å
晶胞参数 b
8.7043
Å
晶胞参数 c
8.4437
Å
α 角
119.02
°
β 角
120.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce8Te4As3O
Ce
8.00 · 50.0%
Te
4.00 · 25.0%
As
3.00 · 18.8%
O
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0934
eV/atom
形成能
-1.5473
eV/atom
校正后总能量
-103.7012
eV
原始总能量
-102.9990
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
48.6992
总磁矩
7.7889
μB

其他信息

原型 ID

AB3C4D8_65_spg12

分解产物

Ce5Te4As CeO Ce2TeAs

计算时间

2023-02-12 04:44:06.734444

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: agm004712876).

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 agm004712876
data_agm004712876
_cell_length_a     8.44444
_cell_length_b     8.70427
_cell_length_c     8.44371
_cell_angle_alpha  119.01711
_cell_angle_beta   120.00282
_cell_angle_gamma  90.00000
_cell_volume       445.24420
_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 0.22466 0.70933 0.98468 1.00000
  Ce2 Ce 0.22443 0.70911 0.44885 1.00000
  Ce3 Ce 0.25839 0.27516 0.51678 1.00000
  Ce4 Ce 0.76003 0.70933 0.98468 1.00000
  Ce5 Ce 0.23997 0.29067 0.01532 1.00000
  Ce6 Ce 0.74161 0.72484 0.48322 1.00000
  Ce7 Ce 0.77557 0.29089 0.55115 1.00000
  Ce8 Ce 0.77534 0.29067 0.01532 1.00000
  Te1 Te 0.50000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.00000 0.00000 0.00000 1.00000
  Te4 Te 0.00000 0.00000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.50000 0.50000 1.00000
  As3 As 0.00000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
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