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ErSc3Se4

Alexandria ALEX

Alex-ID: agm003556757 · 空间群: Cmmm (#65)

基础信息

化学式
ErSc3Se4
Alex-ID
agm003556757
元素数
3
位点数
8
空间群
Cmmm (#65)
晶系
orthorhombic
体积
170.19
ų
晶胞参数 a
3.9009
Å
晶胞参数 b
6.7974
Å
晶胞参数 c
6.7974
Å
α 角
109.22
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ErSc3Se4
Er
1.00 · 12.5%
Sc
3.00 · 37.5%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0334
eV/atom
形成能
-1.6095
eV/atom
校正后总能量
-50.3959
eV
原始总能量
-50.3959
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
5.4302
总磁矩
0.0177
μB

其他信息

原型 ID

AB3C4_8_spg65

分解产物

ScSe ErSe

计算时间

2023-03-26 18:00:45.844666

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: agm003556757).

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 agm003556757
data_agm003556757
_cell_length_a     3.90093
_cell_length_b     6.79736
_cell_length_c     6.79736
_cell_angle_alpha  109.22497
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.18768
_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 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.00000 0.25819 0.25819 1.00000
  Se2 Se 0.50000 0.74594 0.25406 1.00000
  Se3 Se 0.00000 0.74181 0.74181 1.00000
  Se4 Se 0.50000 0.25406 0.74594 1.00000
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