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Np2Ga5I12

Alexandria ALEX

Alex-ID: agm005657693 · 空间群: C2/m (#12)

基础信息

化学式
Np2Ga5I12
Alex-ID
agm005657693
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
842.43
ų
晶胞参数 a
8.8376
Å
晶胞参数 b
10.0640
Å
晶胞参数 c
11.0335
Å
α 角
105.37
°
β 角
90.00
°
γ 角
116.04
°

组成

元素组成(原子分数)
组成信息
化学式
Np2Ga5I12
Np
2.00 · 10.5%
Ga
5.00 · 26.3%
I
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0735
eV/atom
形成能
-0.5218
eV/atom
校正后总能量
-69.5429
eV
原始总能量
-69.5429
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0049
eV
费米能级态密度
13.5526
总磁矩
6.9856
μB

其他信息

原型 ID

A2B5C12_164_spg12

分解产物

Ga2I3 NpI3 Ga

计算时间

2023-06-23 08:57:20.718735

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: agm005657693).

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 agm005657693
data_agm005657693
_cell_length_a     8.83764
_cell_length_b     10.06401
_cell_length_c     11.03351
_cell_angle_alpha  105.37444
_cell_angle_beta   90.00000
_cell_angle_gamma  116.04466
_cell_volume       842.42779
_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
  Np1 Np 0.74866 1.00000 1.00000 1.00000
  Np2 Np 0.25134 0.00000 0.00000 1.00000
  Ga1 Ga 0.27793 0.55587 0.62103 1.00000
  Ga2 Ga 0.31614 0.63228 0.25769 1.00000
  Ga3 Ga 0.00000 0.00000 0.50000 1.00000
  Ga4 Ga 0.68386 0.36772 0.74231 1.00000
  Ga5 Ga 0.72207 0.44413 0.37897 1.00000
  I1 I 0.98024 0.96047 0.18401 1.00000
  I2 I 0.08678 0.65896 0.88514 1.00000
  I3 I 0.57218 0.65896 0.88514 1.00000
  I4 I 0.11178 0.72149 0.45716 1.00000
  I5 I 0.60971 0.72149 0.45716 1.00000
  I6 I 0.50855 0.01711 0.80495 1.00000
  I7 I 0.49145 0.98289 0.19505 1.00000
  I8 I 0.88822 0.27851 0.54284 1.00000
  I9 I 0.39029 0.27851 0.54284 1.00000
  I10 I 0.91322 0.34104 0.11486 1.00000
  I11 I 0.42782 0.34104 0.11486 1.00000
  I12 I 0.01976 0.03953 0.81599 1.00000
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