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TlCoBrF2

Alexandria ALEX

Alex-ID: agm005014454 · 空间群: P2_1/m (#11)

基础信息

化学式
TlCoBrF2
Alex-ID
agm005014454
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
228.94
ų
晶胞参数 a
3.9523
Å
晶胞参数 b
6.3178
Å
晶胞参数 c
9.2245
Å
α 角
96.31
°
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
TlCoBrF2
Tl
2.00 · 20.0%
Co
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
0.1319
eV/atom
形成能
-1.6440
eV/atom
校正后总能量
-44.4478
eV
原始总能量
-40.6998
eV

电子结构

间接带隙
2.2960
eV
直接带隙
2.4465
eV
费米能级态密度
0.0000
总磁矩
6.0583
μB

其他信息

原型 ID

ABCD2_29_spg11

分解产物

TlBr CoF2

计算时间

2022-07-04 06:47:38.147783

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: agm005014454).

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 agm005014454
data_agm005014454
_cell_length_a     3.95230
_cell_length_b     6.31784
_cell_length_c     9.22449
_cell_angle_alpha  96.31235
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       228.93886
_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 0.28822 0.58759 1.00000
  Tl2 Tl 0.25000 0.71178 0.41241 1.00000
  Co1 Co 0.25000 0.94826 0.85841 1.00000
  Co2 Co 0.75000 0.05174 0.14159 1.00000
  Br1 Br 0.75000 0.43897 0.18716 1.00000
  Br2 Br 0.25000 0.56103 0.81284 1.00000
  F1 F 0.75000 0.03804 0.91000 1.00000
  F2 F 0.25000 0.96196 0.09000 1.00000
  F3 F 0.25000 0.03739 0.66358 1.00000
  F4 F 0.75000 0.96261 0.33642 1.00000
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