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CeTl2(SeBr)2

Alexandria ALEX

Alex-ID: agm004540949 · 空间群: I4/mmm (#139)

基础信息

化学式
CeTl2(SeBr)2
Alex-ID
agm004540949
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
261.22
ų
晶胞参数 a
5.6193
Å
晶胞参数 b
5.6193
Å
晶胞参数 c
9.1774
Å
α 角
107.83
°
β 角
107.83
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeTl2(SeBr)2
Ce
1.00 · 14.3%
Tl
2.00 · 28.6%
Se
2.00 · 28.6%
Br
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0680
eV/atom
形成能
-1.1302
eV/atom
校正后总能量
-28.9051
eV
原始总能量
-28.9051
eV

电子结构

间接带隙
0.3318
eV
直接带隙
0.3519
eV
费米能级态密度
-0.0237
总磁矩
0.1272
μB

其他信息

原型 ID

AB2C2D2_132_spg139

分解产物

CeSe2 TlBr

计算时间

2022-06-23 01:17:54.900700

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: agm004540949).

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 agm004540949
data_agm004540949
_cell_length_a     5.61929
_cell_length_b     5.61929
_cell_length_c     9.17745
_cell_angle_alpha  107.82717
_cell_angle_beta   107.82717
_cell_angle_gamma  90.00000
_cell_volume       261.22214
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.37775 0.37775 0.75549 1.00000
  Tl2 Tl 0.62225 0.62225 0.24451 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.17140 0.17140 0.34281 1.00000
  Br2 Br 0.82860 0.82860 0.65719 1.00000
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