导航

HEAS Data Platform · 材料科学计算数据库

CsPr(FeI4)2

Alexandria ALEX

Alex-ID: agm004886072 · 空间群: C2/m (#12)

基础信息

化学式
CsPr(FeI4)2
Alex-ID
agm004886072
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
590.05
ų
晶胞参数 a
7.5169
Å
晶胞参数 b
7.5169
Å
晶胞参数 c
11.2646
Å
α 角
84.10
°
β 角
84.10
°
γ 角
69.12
°

组成

元素组成(原子分数)
组成信息
化学式
CsPr(FeI4)2
Cs
1.00 · 8.3%
Pr
1.00 · 8.3%
Fe
2.00 · 16.7%
I
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1020
eV/atom
形成能
-0.7406
eV/atom
校正后总能量
-43.8534
eV
原始总能量
-43.8534
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0112
eV
费米能级态密度
12.7061
总磁矩
8.0000
μB

其他信息

原型 ID

ABC2D8_131_spg2

分解产物

CsPr2I7 CsFeI4 Fe FeI2

计算时间

2022-12-21 07:12:37.647775

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: agm004886072).

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 agm004886072
data_agm004886072
_cell_length_a     7.51687
_cell_length_b     7.51687
_cell_length_c     11.26458
_cell_angle_alpha  84.10145
_cell_angle_beta   84.10145
_cell_angle_gamma  69.12376
_cell_volume       590.05341
_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 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.61603 0.61603 0.21128 1.00000
  Fe2 Fe 0.38397 0.38397 0.78872 1.00000
  I1 I 0.76367 0.27479 0.79328 1.00000
  I2 I 0.74545 0.74545 0.00757 1.00000
  I3 I 0.69114 0.69114 0.41231 1.00000
  I4 I 0.30886 0.30886 0.58769 1.00000
  I5 I 0.25455 0.25455 0.99243 1.00000
  I6 I 0.27479 0.76367 0.79328 1.00000
  I7 I 0.72521 0.23633 0.20672 1.00000
  I8 I 0.23633 0.72521 0.20672 1.00000
获取直接链接