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CsErMg2Br8

Alexandria ALEX

Alex-ID: agm004908720 · 空间群: P-1 (#2)

基础信息

化学式
CsErMg2Br8
Alex-ID
agm004908720
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
439.33
ų
晶胞参数 a
7.0061
Å
晶胞参数 b
7.1086
Å
晶胞参数 c
9.9143
Å
α 角
72.25
°
β 角
74.29
°
γ 角
72.32
°

组成

元素组成(原子分数)
组成信息
化学式
CsErMg2Br8
Cs
1.00 · 8.3%
Er
1.00 · 8.3%
Mg
2.00 · 16.7%
Br
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0836
eV/atom
形成能
-1.6043
eV/atom
校正后总能量
-41.2430
eV
原始总能量
-41.2430
eV

电子结构

间接带隙
3.7549
eV
直接带隙
3.7645
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_292_spg12

分解产物

Cs3Er2Br9 ErBr3 MgBr2

计算时间

2023-01-01 22:22:48.114122

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: agm004908720).

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 agm004908720
data_agm004908720
_cell_length_a     7.00607
_cell_length_b     7.10859
_cell_length_c     9.91426
_cell_angle_alpha  72.25231
_cell_angle_beta   74.29168
_cell_angle_gamma  72.32112
_cell_volume       439.33299
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.45602 0.44893 0.71350 1.00000
  Mg2 Mg 0.54398 0.55107 0.28650 1.00000
  Br1 Br 0.17997 0.70831 0.22491 1.00000
  Br2 Br 0.72955 0.76377 0.04490 1.00000
  Br3 Br 0.73225 0.21114 0.20088 1.00000
  Br4 Br 0.82003 0.29169 0.77509 1.00000
  Br5 Br 0.27045 0.23623 0.95510 1.00000
  Br6 Br 0.26775 0.78886 0.79912 1.00000
  Br7 Br 0.61743 0.69990 0.46721 1.00000
  Br8 Br 0.38257 0.30010 0.53279 1.00000
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