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Er2Sc3S4

Alexandria ALEX

Alex-ID: agm005693574 · 空间群: P-3m1 (#164)

基础信息

化学式
Er2Sc3S4
Alex-ID
agm005693574
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
180.91
ų
晶胞参数 a
3.7166
Å
晶胞参数 b
3.7166
Å
晶胞参数 c
15.1235
Å
α 角
90.01
°
β 角
89.99
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Er2Sc3S4
Er
2.00 · 22.2%
Sc
3.00 · 33.3%
S
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0246
eV/atom
形成能
-1.9807
eV/atom
校正后总能量
-62.4560
eV
原始总能量
-59.8022
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
5.9878
总磁矩
0.0004
μB

其他信息

原型 ID

A2B3C4_352_spg164

分解产物

Sc6S5 Er4ScS5 Sc

计算时间

2023-06-30 21:54:26.457365

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: agm005693574).

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 agm005693574
data_agm005693574
_cell_length_a     3.71664
_cell_length_b     3.71664
_cell_length_c     15.12351
_cell_angle_alpha  90.00576
_cell_angle_beta   89.99422
_cell_angle_gamma  120.00590
_cell_volume       180.90805
_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 0.66692 0.33308 0.79002 1.00000
  Er2 Er 0.33308 0.66692 0.20998 1.00000
  Sc1 Sc 0.66642 0.33358 0.41509 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.33358 0.66642 0.58491 1.00000
  S1 S 0.33347 0.66653 0.90077 1.00000
  S2 S 0.99972 0.00028 0.31802 1.00000
  S3 S 0.00028 0.99972 0.68198 1.00000
  S4 S 0.66653 0.33347 0.09923 1.00000
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