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CaH2Br3

Alexandria ALEX

Alex-ID: agm005666276 · 空间群: C2/c (#15)

基础信息

化学式
CaH2Br3
Alex-ID
agm005666276
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
345.49
ų
晶胞参数 a
12.6271
Å
晶胞参数 b
12.6271
Å
晶胞参数 c
7.8696
Å
α 角
32.46
°
β 角
32.46
°
γ 角
37.20
°

组成

元素组成(原子分数)
组成信息
化学式
CaH2Br3
Ca
2.00 · 16.7%
H
4.00 · 33.3%
Br
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.4773
eV/atom
形成能
-0.6719
eV/atom
校正后总能量
-35.0628
eV
原始总能量
-35.0628
eV

电子结构

间接带隙
0.8574
eV
直接带隙
1.0079
eV
费米能级态密度
-0.0680
总磁矩
2.0000
μB

其他信息

原型 ID

AB2C3_1732_spg15

分解产物

H2Br CaBr2

计算时间

2023-07-09 22:34:46.381123

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: agm005666276).

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 agm005666276
data_agm005666276
_cell_length_a     12.62712
_cell_length_b     12.62715
_cell_length_c     7.86961
_cell_angle_alpha  32.45892
_cell_angle_beta   32.45865
_cell_angle_gamma  37.20046
_cell_volume       345.49491
_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
  Ca1 Ca 0.90523 0.09477 0.75000 1.00000
  Ca2 Ca 0.09477 0.90523 0.25000 1.00000
  H1 H 0.30873 0.39372 0.58094 1.00000
  H2 H 0.39372 0.30873 0.08094 1.00000
  H3 H 0.60628 0.69127 0.91906 1.00000
  H4 H 0.69127 0.60628 0.41906 1.00000
  Br1 Br 0.46095 0.53905 0.25000 1.00000
  Br2 Br 0.53905 0.46095 0.75000 1.00000
  Br3 Br 0.94068 0.74259 0.97203 1.00000
  Br4 Br 0.25741 0.05931 0.52797 1.00000
  Br5 Br 0.74259 0.94069 0.47203 1.00000
  Br6 Br 0.05932 0.25741 0.02797 1.00000
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