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Pm2SeI3

Alexandria ALEX

Alex-ID: agm003428643 · 空间群: C2/m (#12)

基础信息

化学式
Pm2SeI3
Alex-ID
agm003428643
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
454.88
ų
晶胞参数 a
4.4639
Å
晶胞参数 b
9.4350
Å
晶胞参数 c
11.7521
Å
α 角
72.51
°
β 角
79.05
°
γ 角
76.32
°

组成

元素组成(原子分数)
组成信息
化学式
Pm2SeI3
Pm
4.00 · 33.3%
Se
2.00 · 16.7%
I
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1257
eV/atom
形成能
-1.4354
eV/atom
校正后总能量
-52.5087
eV
原始总能量
-52.5087
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
7.0492
总磁矩
0.6011
μB

其他信息

原型 ID

AB2C3_910_spg12

分解产物

Pm5Se6 Pm2SeI2 PmI3

计算时间

2022-02-14 13:57:14.304543

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: agm003428643).

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 agm003428643
data_agm003428643
_cell_length_a     4.46388
_cell_length_b     9.43500
_cell_length_c     11.75208
_cell_angle_alpha  72.50618
_cell_angle_beta   79.05195
_cell_angle_gamma  76.31642
_cell_volume       454.88265
_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 0.85053 0.48166 0.81728 1.00000
  Pm2 Pm 0.14947 0.51834 0.18272 1.00000
  Pm3 Pm 0.59820 0.24870 0.55490 1.00000
  Pm4 Pm 0.40180 0.75130 0.44510 1.00000
  Se1 Se 0.42036 0.50077 0.65852 1.00000
  Se2 Se 0.57964 0.49923 0.34148 1.00000
  I1 I 0.04749 0.14189 0.76312 1.00000
  I2 I 0.95251 0.85811 0.23688 1.00000
  I3 I 0.65435 0.70219 0.98910 1.00000
  I4 I 0.34565 0.29781 0.01090 1.00000
  I5 I 0.76741 0.84722 0.61796 1.00000
  I6 I 0.23259 0.15278 0.38204 1.00000
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