TlFeI3Br

Alexandria ALEX

Alex-ID: agm080655461 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式

TlFeI3Br

Alex-ID

agm080655461

元素数

位点数

空间群

P2_13 (#198)

晶系

cubic

体积

1,107.47

Å³

晶胞参数 a

10.3461

晶胞参数 b

10.3461

晶胞参数 c

10.3461

α 角

90.00

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

TlFeI3Br

4.00 · 16.7%

12.00 · 50.0%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0100

eV/atom

形成能

-0.4123

eV/atom

校正后总能量

-78.5043

原始总能量

-78.5043

电子结构

间接带隙

0.8249

直接带隙

0.8249

费米能级态密度

-0.4931

总磁矩

19.9817

μB

其他信息

原型 ID

ABCD3_1350_spg198

分解产物

TlFeI4 TlFeBr4

计算时间

2025-03-01 01:41:20

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: agm080655461).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm080655461
data_agm080655461
_cell_length_a     10.34612
_cell_length_b     10.34612
_cell_length_c     10.34612
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1107.47216
_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 0.88003 0.88003 0.88003 1.00000
  Tl2 Tl 0.61997 0.11997 0.38003 1.00000
  Tl3 Tl 0.11997 0.38003 0.61997 1.00000
  Tl4 Tl 0.38003 0.61997 0.11997 1.00000
  Fe1 Fe 0.27757 0.27757 0.27757 1.00000
  Fe2 Fe 0.22243 0.72243 0.77757 1.00000
  Fe3 Fe 0.72243 0.77757 0.22243 1.00000
  Fe4 Fe 0.77757 0.22243 0.72243 1.00000
  I1 I 0.35948 0.29557 0.04552 1.00000
  I2 I 0.14052 0.70443 0.54552 1.00000
  I3 I 0.64052 0.79557 0.45448 1.00000
  I4 I 0.85948 0.20443 0.95448 1.00000
  I5 I 0.04552 0.35948 0.29557 1.00000
  I6 I 0.54552 0.14052 0.70443 1.00000
  I7 I 0.45448 0.64052 0.79557 1.00000
  I8 I 0.95448 0.85948 0.20443 1.00000
  I9 I 0.29557 0.04552 0.35948 1.00000
  I10 I 0.70443 0.54552 0.14052 1.00000
  I11 I 0.79557 0.45448 0.64052 1.00000
  I12 I 0.20443 0.95448 0.85948 1.00000
  Br1 Br 0.41000 0.41000 0.41000 1.00000
  Br2 Br 0.09000 0.59000 0.91000 1.00000
  Br3 Br 0.59000 0.91000 0.09000 1.00000
  Br4 Br 0.91000 0.09000 0.59000 1.00000

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