Pm2ErSe3

Alexandria ALEX

Alex-ID: agm034831089 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Pm2ErSe3

Alex-ID

agm034831089

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

603.99

Å³

晶胞参数 a

13.6363

晶胞参数 b

12.9996

晶胞参数 c

7.2054

α 角

79.25

β 角

69.48

γ 角

31.27

组成

元素组成（原子分数）

组成信息

化学式

Pm2ErSe3

8.00 · 33.3%

4.00 · 16.7%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0072

eV/atom

形成能

-1.7883

eV/atom

校正后总能量

-141.0627

原始总能量

-141.0627

电子结构

间接带隙

0.0000

直接带隙

0.0296

费米能级态密度

12.1218

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Pm3ErSe4 PmErSe2

计算时间

2024-12-20 12:28:00

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: agm034831089).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm034831089
data_agm034831089
_cell_length_a     13.63634
_cell_length_b     12.99957
_cell_length_c     7.20538
_cell_angle_alpha  79.24554
_cell_angle_beta   69.48158
_cell_angle_gamma  31.27288
_cell_volume       603.98665
_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 0.99828 0.99828 0.50172 1.00000
  Pm2 Pm 0.41988 0.41988 0.58012 1.00000
  Pm3 Pm 0.83012 0.83012 0.66988 1.00000
  Pm4 Pm 0.25172 0.25172 0.74828 1.00000
  Pm5 Pm 0.74828 0.74828 0.25172 1.00000
  Pm6 Pm 0.66988 0.66988 0.83012 1.00000
  Pm7 Pm 0.58012 0.58012 0.41988 1.00000
  Pm8 Pm 0.50172 0.50172 0.99828 1.00000
  Er1 Er 0.91750 0.91750 0.08250 1.00000
  Er2 Er 0.33250 0.33250 0.16750 1.00000
  Er3 Er 0.16750 0.16750 0.33250 1.00000
  Er4 Er 0.08250 0.08250 0.91750 1.00000
  Se1 Se 0.66335 0.16478 0.84702 1.00000
  Se2 Se 0.16478 0.66335 0.32484 1.00000
  Se3 Se 0.58665 0.08522 0.40298 1.00000
  Se4 Se 0.08522 0.58665 0.92516 1.00000
  Se5 Se 0.48691 0.01309 0.01309 1.00000
  Se6 Se 0.01309 0.48691 0.48691 1.00000
  Se7 Se 0.92516 0.40298 0.08522 1.00000
  Se8 Se 0.40298 0.92516 0.58665 1.00000
  Se9 Se 0.32484 0.84702 0.16478 1.00000
  Se10 Se 0.84702 0.32484 0.66335 1.00000
  Se11 Se 0.76309 0.23691 0.23691 1.00000
  Se12 Se 0.23691 0.76309 0.76309 1.00000

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