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TlFe2HgBr8

Alexandria ALEX

Alex-ID: agm004875540 · 空间群: C2/m (#12)

基础信息

化学式
TlFe2HgBr8
Alex-ID
agm004875540
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
440.51
ų
晶胞参数 a
6.9200
Å
晶胞参数 b
6.9200
Å
晶胞参数 c
9.7996
Å
α 角
85.67
°
β 角
85.67
°
γ 角
70.52
°

组成

元素组成(原子分数)
组成信息
化学式
TlFe2HgBr8
Tl
1.00 · 8.3%
Fe
2.00 · 16.7%
Hg
1.00 · 8.3%
Br
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0337
eV/atom
形成能
-0.5162
eV/atom
校正后总能量
-39.2295
eV
原始总能量
-39.2295
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1081
eV
费米能级态密度
3.0951
总磁矩
9.0000
μB

其他信息

原型 ID

ABC2D8_293_spg12

分解产物

TlFeBr4 HgBr2 FeBr2

计算时间

2022-12-21 06:24:02.481432

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: agm004875540).

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 agm004875540
data_agm004875540
_cell_length_a     6.92004
_cell_length_b     6.92004
_cell_length_c     9.79960
_cell_angle_alpha  85.67482
_cell_angle_beta   85.67482
_cell_angle_gamma  70.51718
_cell_volume       440.51256
_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
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.62158 0.62158 0.22961 1.00000
  Fe2 Fe 0.37842 0.37842 0.77039 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.74411 0.26257 0.77539 1.00000
  Br2 Br 0.74969 0.74969 0.02278 1.00000
  Br3 Br 0.71290 0.71290 0.43486 1.00000
  Br4 Br 0.28710 0.28710 0.56514 1.00000
  Br5 Br 0.25031 0.25031 0.97722 1.00000
  Br6 Br 0.26257 0.74411 0.77539 1.00000
  Br7 Br 0.73743 0.25589 0.22461 1.00000
  Br8 Br 0.25589 0.73743 0.22461 1.00000
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