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Pm2DyYSe4

Alexandria ALEX

Alex-ID: agm045963196 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
Pm2DyYSe4
Alex-ID
agm045963196
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
401.42
ų
晶胞参数 a
8.2801
Å
晶胞参数 b
8.2801
Å
晶胞参数 c
8.2801
Å
α 角
120.04
°
β 角
119.96
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pm2DyYSe4
Pm
4.00 · 25.0%
Dy
2.00 · 12.5%
Y
2.00 · 12.5%
Se
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0110
eV/atom
形成能
-1.7911
eV/atom
校正后总能量
-97.7182
eV
原始总能量
-97.7182
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
10.3770
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_877_spg5

分解产物

PmDy4Se5 PmY4Se5 Pm4YSe5

计算时间

2025-02-03 03:38:23

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: agm045963196).

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 agm045963196
data_agm045963196
_cell_length_a     8.28010
_cell_length_b     8.28010
_cell_length_c     8.28010
_cell_angle_alpha  120.04311
_cell_angle_beta   119.95563
_cell_angle_gamma  90.00111
_cell_volume       401.41658
_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 0.50000 0.00000 0.50000 1.00000
  Pm2 Pm 0.00000 0.00000 0.00000 1.00000
  Pm3 Pm 0.00000 0.50000 0.00000 1.00000
  Pm4 Pm 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.74647 0.73857 0.49210 1.00000
  Se2 Se 0.74647 0.25437 0.00790 1.00000
  Se3 Se 0.25353 0.74563 0.99210 1.00000
  Se4 Se 0.25353 0.26143 0.50790 1.00000
  Se5 Se 0.74687 0.25396 0.49291 1.00000
  Se6 Se 0.26105 0.25396 0.00709 1.00000
  Se7 Se 0.73895 0.74604 0.99291 1.00000
  Se8 Se 0.25313 0.74604 0.50709 1.00000
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