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Pm5ScS6

Alexandria ALEX

Alex-ID: agm006124397 · 空间群: C2/m (#12)

基础信息

化学式
Pm5ScS6
Alex-ID
agm006124397
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
267.70
ų
晶胞参数 a
6.8973
Å
晶胞参数 b
6.8973
Å
晶胞参数 c
6.9017
Å
α 角
99.60
°
β 角
99.60
°
γ 角
120.11
°

组成

元素组成(原子分数)
组成信息
化学式
Pm5ScS6
Sc
1.00 · 8.3%
S
6.00 · 50.0%
Pm
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0176
eV/atom
形成能
-2.3200
eV/atom
校正后总能量
-82.6888
eV
原始总能量
-78.7081
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0275
eV
费米能级态密度
5.3639
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_185_spg12

分解产物

ScS PmS

计算时间

2023-09-09 19:05:33.308063

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: agm006124397).

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 agm006124397
data_agm006124397
_cell_length_a     6.89726
_cell_length_b     6.89727
_cell_length_c     6.90168
_cell_angle_alpha  99.59837
_cell_angle_beta   99.59838
_cell_angle_gamma  120.11219
_cell_volume       267.70351
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  S1 S 0.39721 0.07897 0.23859 1.00000
  S2 S 0.92103 0.60279 0.76141 1.00000
  S3 S 0.23619 0.23619 0.75593 1.00000
  S4 S 0.76381 0.76381 0.24407 1.00000
  S5 S 0.07897 0.39721 0.23859 1.00000
  S6 S 0.60279 0.92103 0.76141 1.00000
  Pm1 Pm 0.82769 0.17231 0.50000 1.00000
  Pm2 Pm 0.66663 0.33337 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pm4 Pm 0.33337 0.66663 1.00000 1.00000
  Pm5 Pm 0.17231 0.82769 0.50000 1.00000
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