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Cs3Pr(HoSe3)2

Alexandria ALEX

Alex-ID: agm034073124 · 空间群: C2/m (#12)

基础信息

化学式
Cs3Pr(HoSe3)2
Alex-ID
agm034073124
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
405.42
ų
晶胞参数 a
10.6640
Å
晶胞参数 b
10.6640
Å
晶胞参数 c
9.7573
Å
α 角
67.81
°
β 角
112.19
°
γ 角
156.67
°

组成

元素组成(原子分数)
组成信息
化学式
Cs3Pr(HoSe3)2
Cs
3.00 · 25.0%
Pr
1.00 · 8.3%
Ho
2.00 · 16.7%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0058
eV/atom
形成能
-1.7154
eV/atom
校正后总能量
-58.0388
eV
原始总能量
-58.0388
eV

电子结构

间接带隙
1.7922
eV
直接带隙
1.9296
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_28_spg12

分解产物

CsPrSe2 CsHoSe2

计算时间

2024-11-29 07:41:32.762281

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: agm034073124).

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 agm034073124
data_agm034073124
_cell_length_a     10.66399
_cell_length_b     10.66399
_cell_length_c     9.75726
_cell_angle_alpha  67.80930
_cell_angle_beta   112.19070
_cell_angle_gamma  156.67118
_cell_volume       405.41943
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  Cs2 Cs 0.16555 0.83445 0.83152 1.00000
  Cs3 Cs 0.83445 0.16555 0.16848 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.16885 0.83115 0.33616 1.00000
  Ho2 Ho 0.83115 0.16885 0.66384 1.00000
  Se1 Se 0.65668 0.34332 0.12545 1.00000
  Se2 Se 0.31869 0.68131 0.45443 1.00000
  Se3 Se 0.34332 0.65668 0.87455 1.00000
  Se4 Se 0.98229 0.01771 0.77490 1.00000
  Se5 Se 0.01771 0.98229 0.22510 1.00000
  Se6 Se 0.68131 0.31869 0.54557 1.00000
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