导航

HEAS Data Platform · 材料科学计算数据库

Tl(CoBr3)2

Alexandria ALEX

Alex-ID: agm005658786 · 空间群: C2/c (#15)

基础信息

化学式
Tl(CoBr3)2
Alex-ID
agm005658786
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
663.19
ų
晶胞参数 a
6.7974
Å
晶胞参数 b
9.9622
Å
晶胞参数 c
9.9622
Å
α 角
90.31
°
β 角
82.58
°
γ 角
82.58
°

组成

元素组成(原子分数)
组成信息
化学式
Tl(CoBr3)2
Tl
2.00 · 11.1%
Co
4.00 · 22.2%
Br
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0343
eV/atom
形成能
-0.4002
eV/atom
校正后总能量
-60.5059
eV
原始总能量
-60.5059
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0083
eV
费米能级态密度
18.6970
总磁矩
14.0279
μB

其他信息

原型 ID

AB2C6_831_spg15

分解产物

CoBr2 Tl2CoBr4 CoBr3

计算时间

2023-07-06 20:55:31.053170

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: agm005658786).

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 agm005658786
data_agm005658786
_cell_length_a     6.79739
_cell_length_b     9.96219
_cell_length_c     9.96219
_cell_angle_alpha  90.31316
_cell_angle_beta   82.57993
_cell_angle_gamma  82.57992
_cell_volume       663.18921
_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 0.25000 0.13008 0.86992 1.00000
  Tl2 Tl 0.75000 0.86992 0.13008 1.00000
  Co1 Co 0.24352 0.62822 0.77750 1.00000
  Co2 Co 0.25648 0.22250 0.37178 1.00000
  Co3 Co 0.75648 0.37178 0.22250 1.00000
  Co4 Co 0.74352 0.77750 0.62822 1.00000
  Br1 Br 0.42490 0.71735 0.58321 1.00000
  Br2 Br 0.07510 0.41679 0.28265 1.00000
  Br3 Br 0.57510 0.28265 0.41679 1.00000
  Br4 Br 0.92490 0.58321 0.71735 1.00000
  Br5 Br 0.91429 0.82587 0.42208 1.00000
  Br6 Br 0.58571 0.57792 0.17413 1.00000
  Br7 Br 0.08571 0.17413 0.57792 1.00000
  Br8 Br 0.41429 0.42208 0.82587 1.00000
  Br9 Br 0.19933 0.78675 0.95600 1.00000
  Br10 Br 0.30067 0.04400 0.21325 1.00000
  Br11 Br 0.80067 0.21325 0.04400 1.00000
  Br12 Br 0.69933 0.95600 0.78675 1.00000
获取直接链接