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Er4SbSe3

Alexandria ALEX

Alex-ID: agm002239552 · 空间群: I4/mmm (#139)

基础信息

化学式
Er4SbSe3
Alex-ID
agm002239552
元素数
3
位点数
8
空间群
I4/mmm (#139)
晶系
tetragonal
体积
198.43
ų
晶胞参数 a
5.8335
Å
晶胞参数 b
5.8335
Å
晶胞参数 c
7.1426
Å
α 角
65.90
°
β 角
65.90
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Er4SbSe3
Sb
1.00 · 12.5%
Se
3.00 · 37.5%
Er
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0159
eV/atom
形成能
-1.5378
eV/atom
校正后总能量
-45.1481
eV
原始总能量
-45.1481
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.3830
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_3_spg139

分解产物

Er3Sb2Se ErSe

计算时间

2018-07-05 07:17:14

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: agm002239552).

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 agm002239552
data_agm002239552
_cell_length_a     5.83351
_cell_length_b     5.83351
_cell_length_c     7.14261
_cell_angle_alpha  65.89614
_cell_angle_beta   65.89620
_cell_angle_gamma  89.99830
_cell_volume       198.42608
_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
  Sb1 Sb 0.75000 0.25000 0.50000 1.00000
  Se1 Se 1.00000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.50000 1.00000 1.00000
  Se3 Se 0.25000 0.75000 0.50000 1.00000
  Er1 Er 0.00621 0.50621 0.98760 1.00000
  Er2 Er 0.49379 0.99379 0.01240 1.00000
  Er3 Er 0.75000 0.75000 0.50000 1.00000
  Er4 Er 0.25000 0.25000 0.50000 1.00000
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