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Ce3As2Br

Alexandria ALEX

Alex-ID: agm005755477 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Ce3As2Br
Alex-ID
agm005755477
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
329.71
ų
晶胞参数 a
4.2207
Å
晶胞参数 b
4.2207
Å
晶胞参数 c
21.3719
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3As2Br
Ce
6.00 · 50.0%
As
4.00 · 33.3%
Br
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0445
eV/atom
形成能
-1.3500
eV/atom
校正后总能量
-73.7473
eV
原始总能量
-73.7473
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0035
eV
费米能级态密度
35.7470
总磁矩
6.0247
μB

其他信息

原型 ID

AB2C3_131_spg194

分解产物

Ce6As5Br Ce2AsBr2 Ce

计算时间

2023-08-07 04:19:45.959406

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: agm005755477).

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 agm005755477
data_agm005755477
_cell_length_a     4.22066
_cell_length_b     4.22066
_cell_length_c     21.37195
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       329.71211
_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 0.00000 0.00000 1.00000
  Ce2 Ce 0.33333 0.66667 0.15504 1.00000
  Ce3 Ce 0.33333 0.66667 0.34496 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Ce5 Ce 0.66667 0.33333 0.65504 1.00000
  Ce6 Ce 0.66667 0.33333 0.84496 1.00000
  As1 As 0.33333 0.66667 0.91922 1.00000
  As2 As 0.66667 0.33333 0.08078 1.00000
  As3 As 0.66667 0.33333 0.41922 1.00000
  As4 As 0.33333 0.66667 0.58078 1.00000
  Br1 Br 0.00000 0.00000 0.25000 1.00000
  Br2 Br 0.00000 0.00000 0.75000 1.00000
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