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Pm6NiI12

Alexandria ALEX

Alex-ID: agm006122437 · 空间群: R-3m (#166)

基础信息

化学式
Pm6NiI12
Alex-ID
agm006122437
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
713.14
ų
晶胞参数 a
9.1995
Å
晶胞参数 b
9.1995
Å
晶胞参数 c
9.1995
Å
α 角
75.27
°
β 角
75.27
°
γ 角
75.27
°

组成

元素组成(原子分数)
组成信息
化学式
Pm6NiI12
Pm
6.00 · 31.6%
Ni
1.00 · 5.3%
I
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.2692
eV/atom
形成能
-0.9981
eV/atom
校正后总能量
-71.8531
eV
原始总能量
-71.8531
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0160
eV
费米能级态密度
9.3843
总磁矩
0.0001
μB

其他信息

原型 ID

AB6C12_52_spg166

分解产物

PmNiI Pm7NiI12 PmI3

计算时间

2023-08-26 04:49:04.032679

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: agm006122437).

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 agm006122437
data_agm006122437
_cell_length_a     9.19950
_cell_length_b     9.19950
_cell_length_c     9.19950
_cell_angle_alpha  75.27454
_cell_angle_beta   75.27455
_cell_angle_gamma  75.27455
_cell_volume       713.14444
_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 0.22171 0.81257 0.22171 1.00000
  Pm2 Pm 0.18743 0.77829 0.77829 1.00000
  Pm3 Pm 0.77829 0.77829 0.18743 1.00000
  Pm4 Pm 0.77829 0.18743 0.77829 1.00000
  Pm5 Pm 0.81257 0.22171 0.22171 1.00000
  Pm6 Pm 0.22171 0.22171 0.81257 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  I1 I 0.55224 0.17359 0.55223 1.00000
  I2 I 0.17359 0.55223 0.55224 1.00000
  I3 I 0.55223 0.55224 0.17359 1.00000
  I4 I 0.44776 0.82641 0.44777 1.00000
  I5 I 0.82641 0.44777 0.44776 1.00000
  I6 I 0.44777 0.44776 0.82641 1.00000
  I7 I 0.57547 0.10620 0.10620 1.00000
  I8 I 0.89380 0.42453 0.89380 1.00000
  I9 I 0.89380 0.89380 0.42453 1.00000
  I10 I 0.42453 0.89380 0.89380 1.00000
  I11 I 0.10620 0.57547 0.10620 1.00000
  I12 I 0.10620 0.10620 0.57547 1.00000
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