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Ce(HBr2)2

Alexandria ALEX

Alex-ID: agm005995529 · 空间群: P-1 (#2)

基础信息

化学式
Ce(HBr2)2
Alex-ID
agm005995529
元素数
3
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
214.60
ų
晶胞参数 a
3.9698
Å
晶胞参数 b
7.9215
Å
晶胞参数 c
6.8914
Å
α 角
89.54
°
β 角
82.11
°
γ 角
91.23
°

组成

元素组成(原子分数)
组成信息
化学式
Ce(HBr2)2
Ce
1.00 · 14.3%
H
2.00 · 28.6%
Br
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.3446
eV/atom
形成能
-0.8053
eV/atom
校正后总能量
-24.7417
eV
原始总能量
-24.7417
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0154
eV
费米能级态密度
7.9435
总磁矩
1.9989
μB

其他信息

原型 ID

AB2C4_1843_spg2

分解产物

H2Br CeBr3

计算时间

2023-07-10 06:57:11.195570

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: agm005995529).

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 agm005995529
data_agm005995529
_cell_length_a     3.96981
_cell_length_b     7.92153
_cell_length_c     6.89142
_cell_angle_alpha  89.53736
_cell_angle_beta   82.11252
_cell_angle_gamma  91.23240
_cell_volume       214.60084
_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
  H1 H 0.23296 0.24791 0.52247 1.00000
  H2 H 0.76704 0.75209 0.47753 1.00000
  Br1 Br 0.96822 0.69403 0.28577 1.00000
  Br2 Br 0.03178 0.30597 0.71423 1.00000
  Br3 Br 0.55170 0.80739 0.75730 1.00000
  Br4 Br 0.44830 0.19261 0.24270 1.00000
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