Tl3CuBr6

Alexandria ALEX

Alex-ID: agm006002004 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Tl3CuBr6

Alex-ID

agm006002004

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

639.96

Å³

晶胞参数 a

7.9420

晶胞参数 b

7.2551

晶胞参数 c

11.1089

α 角

91.18

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

Tl3CuBr6

6.00 · 30.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0299

eV/atom

形成能

-0.5864

eV/atom

校正后总能量

-54.3207

原始总能量

-54.3207

电子结构

间接带隙

0.0906

直接带隙

0.2105

费米能级态密度

1.6349

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_1177_spg14

分解产物

Tl(CuBr2)2 TlBr2 TlBr

计算时间

2023-09-15 00:15:43

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: agm006002004).

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 agm006002004
data_agm006002004
_cell_length_a     7.94200
_cell_length_b     7.25512
_cell_length_c     11.10894
_cell_angle_alpha  91.17797
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       639.96385
_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 0.08746 0.46920 0.25344 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.91254 0.53080 0.74656 1.00000
  Tl4 Tl 0.41254 0.96920 0.75344 1.00000
  Tl5 Tl 0.00000 0.00000 0.50000 1.00000
  Tl6 Tl 0.58746 0.03080 0.24656 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.83229 0.27863 0.03242 1.00000
  Br2 Br 0.79294 0.31119 0.46860 1.00000
  Br3 Br 0.49670 0.43585 0.74619 1.00000
  Br4 Br 0.50330 0.56415 0.25381 1.00000
  Br5 Br 0.20706 0.68881 0.53140 1.00000
  Br6 Br 0.16771 0.72137 0.96758 1.00000
  Br7 Br 0.66771 0.77863 0.53242 1.00000
  Br8 Br 0.70706 0.81119 0.96860 1.00000
  Br9 Br 0.00330 0.93585 0.24619 1.00000
  Br10 Br 0.99670 0.06415 0.75381 1.00000
  Br11 Br 0.29294 0.18881 0.03140 1.00000
  Br12 Br 0.33229 0.22137 0.46758 1.00000

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