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PmSm3Se4

Alexandria ALEX

Alex-ID: agm017438083 · 空间群: R-3m (#166)

基础信息

化学式
PmSm3Se4
Alex-ID
agm017438083
元素数
3
位点数
8
空间群
R-3m (#166)
晶系
trigonal
体积
206.26
ų
晶胞参数 a
13.8048
Å
晶胞参数 b
13.8048
Å
晶胞参数 c
13.8048
Å
α 角
17.44
°
β 角
17.44
°
γ 角
17.44
°

组成

元素组成(原子分数)
组成信息
化学式
PmSm3Se4
Pm
1.00 · 12.5%
Sm
3.00 · 37.5%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0005
eV/atom
形成能
-1.8251
eV/atom
校正后总能量
-47.4841
eV
原始总能量
-47.4841
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
3.5709
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_64_spg160

分解产物

Pm3SmSe4 PmSm4Se5

计算时间

2025-02-06 13:02:35

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: agm017438083).

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 agm017438083
data_agm017438083
_cell_length_a     13.80475
_cell_length_b     13.80475
_cell_length_c     13.80475
_cell_angle_alpha  17.44145
_cell_angle_beta   17.44145
_cell_angle_gamma  17.44145
_cell_volume       206.26239
_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 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.24983 0.24983 0.24983 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.75017 0.75017 0.75017 1.00000
  Se1 Se 0.37546 0.37546 0.37546 1.00000
  Se2 Se 0.12511 0.12511 0.12511 1.00000
  Se3 Se 0.62454 0.62454 0.62454 1.00000
  Se4 Se 0.87489 0.87489 0.87489 1.00000
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