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Ce3(PBr)2

Alexandria ALEX

Alex-ID: agm003304531 · 空间群: C2/m (#12)

基础信息

化学式
Ce3(PBr)2
Alex-ID
agm003304531
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
208.67
ų
晶胞参数 a
4.0893
Å
晶胞参数 b
7.1548
Å
晶胞参数 c
7.5438
Å
α 角
99.02
°
β 角
90.00
°
γ 角
106.60
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3(PBr)2
Ce
3.00 · 42.9%
P
2.00 · 28.6%
Br
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1835
eV/atom
形成能
-1.4392
eV/atom
校正后总能量
-42.0413
eV
原始总能量
-42.0413
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
17.9466
总磁矩
3.2659
μB

其他信息

原型 ID

A2B2C3_98_spg12

分解产物

Ce2PBr2 CeP

计算时间

2022-02-03 20:58:06.422138

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: agm003304531).

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 agm003304531
data_agm003304531
_cell_length_a     4.08926
_cell_length_b     7.15484
_cell_length_c     7.54382
_cell_angle_alpha  99.01600
_cell_angle_beta   90.00063
_cell_angle_gamma  106.59957
_cell_volume       208.67120
_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 0.75995 0.51999 0.22699 1.00000
  Ce3 Ce 0.24005 0.48001 0.77301 1.00000
  P1 P 0.62642 0.25280 0.89741 1.00000
  P2 P 0.37358 0.74720 0.10259 1.00000
  Br1 Br 0.87564 0.75117 0.62055 1.00000
  Br2 Br 0.12436 0.24883 0.37945 1.00000
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