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Pm2SmErS4

Alexandria ALEX

Alex-ID: agm034667828 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Pm2SmErS4
Alex-ID
agm034667828
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
358.60
ų
晶胞参数 a
7.9748
Å
晶胞参数 b
7.9748
Å
晶胞参数 c
7.9748
Å
α 角
120.20
°
β 角
119.81
°
γ 角
89.99
°

组成

元素组成（原子分数）
组成信息
化学式
Pm2SmErS4
Pm
4.00 · 25.0%
Sm
2.00 · 12.5%
Er
2.00 · 12.5%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0141
eV/atom
形成能
-2.3383
eV/atom
校正后总能量
-108.0082
eV
原始总能量
-102.7005
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0190
eV
费米能级态密度
8.1211
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

PmSm4S5 PmEr4S5 Pm4SmS5

计算时间

2025-03-02 03:56:02

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: agm034667828).

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 agm034667828
data_agm034667828
_cell_length_a     7.97477
_cell_length_b     7.97477
_cell_length_c     7.97477
_cell_angle_alpha  120.20139
_cell_angle_beta   119.80659
_cell_angle_gamma  89.99343
_cell_volume       358.59685
_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 0.50000 1.00000
  Pm2 Pm 0.00000 0.50000 0.00000 1.00000
  Pm3 Pm 0.50000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  S1 S 0.26262 0.75074 0.51188 1.00000
  S2 S 0.73886 0.75074 0.98812 1.00000
  S3 S 0.26114 0.24926 0.01188 1.00000
  S4 S 0.73738 0.24926 0.48812 1.00000
  S5 S 0.74390 0.74541 0.50152 1.00000
  S6 S 0.74390 0.24238 0.99848 1.00000
  S7 S 0.25610 0.75762 0.00152 1.00000
  S8 S 0.25610 0.25459 0.49848 1.00000
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