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Ce6As3PSe2

Alexandria ALEX

Alex-ID: agm051237331 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ce6As3PSe2
Alex-ID
agm051237331
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
313.90
ų
晶胞参数 a
7.2792
Å
晶胞参数 b
7.2792
Å
晶胞参数 c
7.2561
Å
α 角
80.37
°
β 角
99.63
°
γ 角
60.03
°

组成

元素组成（原子分数）
组成信息
化学式
Ce6As3PSe2
Ce
6.00 · 50.0%
As
3.00 · 25.0%
P
1.00 · 8.3%
Se
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0053
eV/atom
形成能
-1.5865
eV/atom
校正后总能量
-80.9813
eV
原始总能量
-80.9813
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
33.1050
总磁矩
5.1216
μB

其他信息

原型 ID

AB2C3D6_242_spg12

分解产物

Ce4As3Se Ce2PSe

计算时间

2024-12-09 10:28:36

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: agm051237331).

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 agm051237331
data_agm051237331
_cell_length_a     7.27916
_cell_length_b     7.27916
_cell_length_c     7.25605
_cell_angle_alpha  80.37175
_cell_angle_beta   99.62825
_cell_angle_gamma  60.03241
_cell_volume       313.90168
_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 0.40847 0.91702 0.24918 1.00000
  Ce2 Ce 0.24158 0.75842 0.74930 1.00000
  Ce3 Ce 0.59153 0.08298 0.75082 1.00000
  Ce4 Ce 0.08298 0.59153 0.24918 1.00000
  Ce5 Ce 0.75842 0.24158 0.25070 1.00000
  Ce6 Ce 0.91702 0.40847 0.75082 1.00000
  As1 As 0.16957 0.16957 0.50000 1.00000
  As2 As 0.83043 0.83043 0.50000 1.00000
  As3 As 0.50000 0.50000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33380 0.33380 0.00000 1.00000
  Se2 Se 0.66620 0.66620 0.00000 1.00000
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