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ReBr3Cl

Alexandria ALEX

Alex-ID: agm005755565 · 空间群: Cmcm (#63)

基础信息

化学式
ReBr3Cl
Alex-ID
agm005755565
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
323.72
ų
晶胞参数 a
3.6345
Å
晶胞参数 b
8.6156
Å
晶胞参数 c
10.5743
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.14
°

组成

元素组成(原子分数)
组成信息
化学式
ReBr3Cl
Re
2.00 · 20.0%
Br
6.00 · 60.0%
Cl
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0927
eV/atom
形成能
-0.3969
eV/atom
校正后总能量
-41.4099
eV
原始总能量
-41.4099
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0109
eV
费米能级态密度
5.5422
总磁矩
4.6535
μB

其他信息

原型 ID

ABC3_1195_spg63

分解产物

Re3Br8Cl Br ReCl3

计算时间

2023-07-03 08:55:15.467968

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: agm005755565).

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 agm005755565
data_agm005755565
_cell_length_a     3.63451
_cell_length_b     8.61564
_cell_length_c     10.57434
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  102.14007
_cell_volume       323.71618
_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
  Re1 Re 0.38168 0.26189 0.75000 1.00000
  Re2 Re 0.61832 0.73811 0.25000 1.00000
  Br1 Br 0.11909 0.73948 0.42150 1.00000
  Br2 Br 0.88091 0.26052 0.57850 1.00000
  Br3 Br 0.11909 0.73948 0.07850 1.00000
  Br4 Br 0.88091 0.26052 0.92150 1.00000
  Br5 Br 0.52737 0.55402 0.75000 1.00000
  Br6 Br 0.47263 0.44598 0.25000 1.00000
  Cl1 Cl 0.24535 0.98848 0.75000 1.00000
  Cl2 Cl 0.75465 0.01152 0.25000 1.00000
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