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PmIn5I8

Alexandria ALEX

Alex-ID: agm006092736 · 空间群: I-4 (#82)

基础信息

化学式
PmIn5I8
Alex-ID
agm006092736
元素数
3
位点数
14
空间群
I-4 (#82)
晶系
tetragonal
体积
564.01
ų
晶胞参数 a
9.0158
Å
晶胞参数 b
9.0158
Å
晶胞参数 c
9.0158
Å
α 角
109.97
°
β 角
109.97
°
γ 角
108.47
°

组成

元素组成(原子分数)
组成信息
化学式
PmIn5I8
Pm
1.00 · 7.1%
In
5.00 · 35.7%
I
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0365
eV/atom
形成能
-0.6856
eV/atom
校正后总能量
-40.5986
eV
原始总能量
-40.5986
eV

电子结构

间接带隙
1.9530
eV
直接带隙
2.0056
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_5_spg82

分解产物

InI PmI3

计算时间

2023-08-11 04:30:27.807013

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: agm006092736).

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 agm006092736
data_agm006092736
_cell_length_a     9.01579
_cell_length_b     9.01579
_cell_length_c     9.01579
_cell_angle_alpha  109.97342
_cell_angle_beta   109.97342
_cell_angle_gamma  108.47143
_cell_volume       564.01474
_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 0.25000 0.75000 0.50000 1.00000
  In1 In 0.86961 0.27344 0.88074 1.00000
  In2 In 0.72656 0.60730 0.59617 1.00000
  In3 In 0.39270 0.98887 0.11926 1.00000
  In4 In 0.50000 0.50000 0.00000 1.00000
  In5 In 0.01113 0.13039 0.40383 1.00000
  I1 I 0.02990 0.75387 0.13913 1.00000
  I2 I 0.24613 0.38526 0.27603 1.00000
  I3 I 0.58608 0.84720 0.39251 1.00000
  I4 I 0.15280 0.54531 0.73888 1.00000
  I5 I 0.80643 0.41392 0.26112 1.00000
  I6 I 0.10923 0.97010 0.72397 1.00000
  I7 I 0.61474 0.89077 0.86087 1.00000
  I8 I 0.45469 0.19357 0.60749 1.00000
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