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Er6AsS5

Alexandria ALEX

Alex-ID: agm006124281 · 空间群: C2/m (#12)

基础信息

化学式
Er6AsS5
Alex-ID
agm006124281
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
252.14
ų
晶胞参数 a
6.7530
Å
晶胞参数 b
6.7530
Å
晶胞参数 c
6.7707
Å
α 角
99.52
°
β 角
99.52
°
γ 角
120.07
°

组成

元素组成(原子分数)
组成信息
化学式
Er6AsS5
As
1.00 · 8.3%
S
5.00 · 41.7%
Er
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0047
eV/atom
形成能
-2.1677
eV/atom
校正后总能量
-78.6761
eV
原始总能量
-75.3588
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
5.3970
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_83_spg12

分解产物

Er4AsS3 ErS

计算时间

2023-09-09 06:55:06.054126

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: agm006124281).

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 agm006124281
data_agm006124281
_cell_length_a     6.75297
_cell_length_b     6.75297
_cell_length_c     6.77073
_cell_angle_alpha  99.52262
_cell_angle_beta   99.52262
_cell_angle_gamma  120.06622
_cell_volume       252.13605
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  S1 S 0.83476 0.16524 0.50000 1.00000
  S2 S 0.66724 0.33276 1.00000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
  S4 S 0.33276 0.66724 0.00000 1.00000
  S5 S 0.16524 0.83476 0.50000 1.00000
  Er1 Er 0.91365 0.57877 0.74479 1.00000
  Er2 Er 0.42123 0.08635 0.25521 1.00000
  Er3 Er 0.74817 0.74817 0.25432 1.00000
  Er4 Er 0.25183 0.25183 0.74568 1.00000
  Er5 Er 0.57877 0.91365 0.74479 1.00000
  Er6 Er 0.08635 0.42123 0.25521 1.00000
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