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UTl2CoSe4

Alexandria ALEX

Alex-ID: agm004769578 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
UTl2CoSe4
Alex-ID
agm004769578
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
496.14
ų
晶胞参数 a
6.3730
Å
晶胞参数 b
7.1260
Å
晶胞参数 c
12.6226
Å
α 角
83.52
°
β 角
75.38
°
γ 角
63.44
°

组成

元素组成（原子分数）
组成信息
化学式
UTl2CoSe4
U
2.00 · 12.5%
Tl
4.00 · 25.0%
Co
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.3030
eV/atom
形成能
-0.3796
eV/atom
校正后总能量
-80.2866
eV
原始总能量
-80.2866
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
20.8563
总磁矩
7.6589
μB

其他信息

原型 ID

ABC2D4_378_spg70

分解产物

UTl2Se3 UTl3Se4 U2(TlSe2)3 Co9Se8

计算时间

2022-07-13 14:28:39.734498

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: agm004769578).

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 agm004769578
data_agm004769578
_cell_length_a     6.37299
_cell_length_b     7.12604
_cell_length_c     12.62265
_cell_angle_alpha  83.51848
_cell_angle_beta   75.37790
_cell_angle_gamma  63.43824
_cell_volume       496.13551
_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
  U1 U 0.75000 0.50000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.18861 0.00000 0.62279 1.00000
  Tl2 Tl 0.81139 0.00000 0.37721 1.00000
  Tl3 Tl 0.56139 0.50000 0.87721 1.00000
  Tl4 Tl 0.93861 0.50000 0.12279 1.00000
  Co1 Co 0.25000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.34215 0.78078 0.11023 1.00000
  Se2 Se 0.23315 0.21922 0.88977 1.00000
  Se3 Se 0.87707 0.78078 0.88977 1.00000
  Se4 Se 0.54762 0.21922 0.11023 1.00000
  Se5 Se 0.40785 0.71922 0.38977 1.00000
  Se6 Se 0.51685 0.28078 0.61023 1.00000
  Se7 Se 0.87293 0.71922 0.61023 1.00000
  Se8 Se 0.20238 0.28078 0.38977 1.00000
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