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Pr3Ho(ErSe3)2

Alexandria ALEX

Alex-ID: agm004608564 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pr3Ho(ErSe3)2
Alex-ID
agm004608564
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
304.45
ų
晶胞参数 a
7.0961
Å
晶胞参数 b
7.0961
Å
晶胞参数 c
7.3875
Å
α 角
99.21
°
β 角
99.21
°
γ 角
120.21
°

组成

元素组成（原子分数）
组成信息
化学式
Pr3Ho(ErSe3)2
Pr
3.00 · 25.0%
Ho
1.00 · 8.3%
Er
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0027
eV/atom
形成能
-1.7815
eV/atom
校正后总能量
-70.3778
eV
原始总能量
-70.3778
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0227
eV
费米能级态密度
5.3503
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Pr4HoSe5 PrErSe2 Pr2Ho3Se5

计算时间

2022-06-29 11:58:40.853652

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: agm004608564).

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 agm004608564
data_agm004608564
_cell_length_a     7.09614
_cell_length_b     7.09614
_cell_length_c     7.38751
_cell_angle_alpha  99.20643
_cell_angle_beta   99.20643
_cell_angle_gamma  120.21434
_cell_volume       304.44828
_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
  Pr1 Pr 0.16593 0.83407 0.50000 1.00000
  Pr2 Pr 0.83407 0.16593 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.33345 0.66655 0.00000 1.00000
  Er2 Er 0.66655 0.33345 0.00000 1.00000
  Se1 Se 0.92374 0.58914 0.77067 1.00000
  Se2 Se 0.74160 0.74160 0.22878 1.00000
  Se3 Se 0.07626 0.41086 0.22933 1.00000
  Se4 Se 0.58914 0.92374 0.77067 1.00000
  Se5 Se 0.25840 0.25840 0.77122 1.00000
  Se6 Se 0.41086 0.07626 0.22933 1.00000
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