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TlFeBrF2

Alexandria ALEX

Alex-ID: agm005014455 · 空间群: P2_1/m (#11)

基础信息

化学式
TlFeBrF2
Alex-ID
agm005014455
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
218.56
ų
晶胞参数 a
4.0304
Å
晶胞参数 b
5.4400
Å
晶胞参数 c
9.9911
Å
α 角
93.85
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TlFeBrF2
Tl
2.00 · 20.0%
Fe
2.00 · 20.0%
Br
2.00 · 20.0%
F
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1589
eV/atom
形成能
-1.8279
eV/atom
校正后总能量
-48.9647
eV
原始总能量
-43.4987
eV

电子结构

间接带隙
2.7280
eV
直接带隙
2.7759
eV
费米能级态密度
0.0000
总磁矩
8.0263
μB

其他信息

原型 ID

ABCD2_1724_spg11

分解产物

TlBr FeF2

计算时间

2022-07-04 06:24:49.102305

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: agm005014455).

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 agm005014455
data_agm005014455
_cell_length_a     4.03036
_cell_length_b     5.44003
_cell_length_c     9.99114
_cell_angle_alpha  93.84724
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.56460
_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 0.75000 0.29385 0.60295 1.00000
  Tl2 Tl 0.25000 0.70615 0.39705 1.00000
  Fe1 Fe 0.25000 0.97151 0.86392 1.00000
  Fe2 Fe 0.75000 0.02849 0.13608 1.00000
  Br1 Br 0.75000 0.51589 0.16377 1.00000
  Br2 Br 0.25000 0.48411 0.83623 1.00000
  F1 F 0.75000 0.99651 0.90860 1.00000
  F2 F 0.25000 0.00349 0.09140 1.00000
  F3 F 0.25000 0.98255 0.65951 1.00000
  F4 F 0.75000 0.01745 0.34049 1.00000
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