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Er3TlSe2

Alexandria ALEX

Alex-ID: agm005646037 · 空间群: Immm (#71)

基础信息

化学式
Er3TlSe2
Alex-ID
agm005646037
元素数
3
位点数
6
空间群
Immm (#71)
晶系
orthorhombic
体积
152.50
ų
晶胞参数 a
4.0062
Å
晶胞参数 b
5.9127
Å
晶胞参数 c
7.3620
Å
α 角
113.68
°
β 角
105.79
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Er3TlSe2
Er
3.00 · 50.0%
Tl
1.00 · 16.7%
Se
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0030
eV/atom
形成能
-1.2445
eV/atom
校正后总能量
-30.5028
eV
原始总能量
-30.5028
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
1.1285
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_4_spg71

分解产物

ErTl Er4TlSe3

计算时间

2023-08-29 21:47:52.164455

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: agm005646037).

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 agm005646037
data_agm005646037
_cell_length_a     4.00624
_cell_length_b     5.91275
_cell_length_c     7.36200
_cell_angle_alpha  113.67648
_cell_angle_beta   105.79152
_cell_angle_gamma  90.00000
_cell_volume       152.49740
_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
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.17691 0.17687 0.35373 1.00000
  Er3 Er 0.82309 0.82313 0.64627 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.16542 0.66510 0.33020 1.00000
  Se2 Se 0.83458 0.33490 0.66980 1.00000
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