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Ca2HgPbBr8

Alexandria ALEX

Alex-ID: agm004909005 · 空间群: P2/m (#10)

基础信息

化学式
Ca2HgPbBr8
Alex-ID
agm004909005
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
414.76
ų
晶胞参数 a
7.0453
Å
晶胞参数 b
6.6840
Å
晶胞参数 c
8.8079
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.69
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2HgPbBr8
Ca
2.00 · 16.7%
Hg
1.00 · 8.3%
Pb
1.00 · 8.3%
Br
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0456
eV/atom
形成能
-1.3122
eV/atom
校正后总能量
-37.2032
eV
原始总能量
-37.2032
eV

电子结构

间接带隙
2.0141
eV
直接带隙
2.2291
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_356_spg65

分解产物

HgBr2 Ca3PbBr8 CaPbBr4

计算时间

2022-12-19 06:18:55.935594

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: agm004909005).

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 agm004909005
data_agm004909005
_cell_length_a     7.04531
_cell_length_b     6.68398
_cell_length_c     8.80789
_cell_angle_alpha  89.99862
_cell_angle_beta   90.00023
_cell_angle_gamma  89.69439
_cell_volume       414.76427
_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 0.50001 0.50002 0.75776 1.00000
  Ca2 Ca 0.49999 0.49998 0.24224 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.15954 0.76283 0.23439 1.00000
  Br2 Br 0.65994 0.73767 0.00001 1.00000
  Br3 Br 0.84047 0.23725 0.23444 1.00000
  Br4 Br 0.84046 0.23717 0.76561 1.00000
  Br5 Br 0.34006 0.26233 0.99999 1.00000
  Br6 Br 0.15953 0.76275 0.76556 1.00000
  Br7 Br 0.65295 0.72515 0.49998 1.00000
  Br8 Br 0.34705 0.27485 0.50002 1.00000
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