导航

HEAS Data Platform · 材料科学计算数据库

Pm2Mn2Se2S3

Alexandria ALEX

Alex-ID: agm004487258 · 空间群: I4/mmm (#139)

基础信息

化学式
Pm2Mn2Se2S3
Alex-ID
agm004487258
元素数
4
位点数
9
空间群
I4/mmm (#139)
晶系
tetragonal
体积
204.40
ų
晶胞参数 a
4.6684
Å
晶胞参数 b
4.6684
Å
晶胞参数 c
9.9428
Å
α 角
103.58
°
β 角
103.58
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2Mn2Se2S3
Pm
2.00 · 22.2%
Mn
2.00 · 22.2%
Se
2.00 · 22.2%
S
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.2208
eV/atom
形成能
-1.3345
eV/atom
校正后总能量
-59.2140
eV
原始总能量
-57.2236
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
1.8621
总磁矩
9.5165
μB

其他信息

原型 ID

A2B2C2D3_1_spg139

分解产物

MnS Pm2Se3 Pm2S3

计算时间

2022-06-17 04:58:41.030988

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: agm004487258).

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 agm004487258
data_agm004487258
_cell_length_a     4.66840
_cell_length_b     4.66840
_cell_length_c     9.94278
_cell_angle_alpha  103.57765
_cell_angle_beta   103.57765
_cell_angle_gamma  90.00000
_cell_volume       204.40089
_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
  Pm1 Pm 0.17187 0.17187 0.34374 1.00000
  Pm2 Pm 0.82813 0.82813 0.65626 1.00000
  Mn1 Mn 0.50000 0.00000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.59304 0.59304 0.18608 1.00000
  Se2 Se 0.40696 0.40696 0.81392 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.25000 0.75000 0.50000 1.00000
  S3 S 0.75000 0.25000 0.50000 1.00000
获取直接链接