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Rb3Ce2Br8

Alexandria ALEX

Alex-ID: agm005598552 · 空间群: C2/m (#12)

基础信息

化学式
Rb3Ce2Br8
Alex-ID
agm005598552
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
602.22
ų
晶胞参数 a
8.2178
Å
晶胞参数 b
9.6044
Å
晶胞参数 c
9.6044
Å
α 角
56.21
°
β 角
74.99
°
γ 角
74.99
°

组成

元素组成(原子分数)
组成信息
化学式
Rb3Ce2Br8
Rb
3.00 · 23.1%
Ce
2.00 · 15.4%
Br
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0771
eV/atom
形成能
-1.7057
eV/atom
校正后总能量
-50.3282
eV
原始总能量
-50.3282
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
19.7302
总磁矩
3.0029
μB

其他信息

原型 ID

A2B3C8_161_spg12

分解产物

Ce2Br5 Rb2CeBr5 Ce

计算时间

2023-06-15 14:16:38.052437

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: agm005598552).

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 agm005598552
data_agm005598552
_cell_length_a     8.21781
_cell_length_b     9.60442
_cell_length_c     9.60442
_cell_angle_alpha  56.20802
_cell_angle_beta   74.98838
_cell_angle_gamma  74.98838
_cell_volume       602.21599
_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
  Rb1 Rb 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 1.00000 0.26321 0.73679 1.00000
  Rb3 Rb 0.00000 0.73679 0.26321 1.00000
  Ce1 Ce 0.97886 0.24987 0.24987 1.00000
  Ce2 Ce 0.02114 0.75013 0.75013 1.00000
  Br1 Br 0.79406 0.64727 0.64727 1.00000
  Br2 Br 0.20594 0.35273 0.35273 1.00000
  Br3 Br 0.77645 0.12918 0.12918 1.00000
  Br4 Br 0.22355 0.87082 0.87082 1.00000
  Br5 Br 0.78808 0.61328 0.09204 1.00000
  Br6 Br 0.78808 0.09204 0.61328 1.00000
  Br7 Br 0.21192 0.90796 0.38672 1.00000
  Br8 Br 0.21192 0.38672 0.90796 1.00000
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