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HgI3N

Alexandria ALEX

Alex-ID: agm005252437 · 空间群: P2_1/c (#14)

基础信息

化学式
HgI3N
Alex-ID
agm005252437
元素数
3
位点数
20
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,101.00
ų
晶胞参数 a
8.7851
Å
晶胞参数 b
9.4692
Å
晶胞参数 c
13.2561
Å
α 角
90.00
°
β 角
93.22
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
HgI3N
Hg
4.00 · 20.0%
I
12.00 · 60.0%
N
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.7514
eV/atom
形成能
0.5159
eV/atom
校正后总能量
-41.5380
eV
原始总能量
-41.5380
eV

电子结构

间接带隙
1.3942
eV
直接带隙
1.4027
eV
费米能级态密度
-0.0013
总磁矩
7.8743
μB

其他信息

原型 ID

ABC3_2132_spg14

分解产物

HgI2 IN4 I

计算时间

2024-10-06 14:22:09

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: agm005252437).

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 agm005252437
data_agm005252437
_cell_length_a     8.78510
_cell_length_b     9.46915
_cell_length_c     13.25612
_cell_angle_alpha  90.00000
_cell_angle_beta   93.21841
_cell_angle_gamma  90.00000
_cell_volume       1101.00379
_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
  Hg1 Hg 0.57265 0.64628 0.37536 1.00000
  Hg2 Hg 0.07265 0.85372 0.87536 1.00000
  Hg3 Hg 0.42735 0.35372 0.62464 1.00000
  Hg4 Hg 0.92735 0.14628 0.12464 1.00000
  I1 I 0.47720 0.31819 0.15938 1.00000
  I2 I 0.97720 0.18181 0.65938 1.00000
  I3 I 0.52280 0.68181 0.84062 1.00000
  I4 I 0.02280 0.81819 0.34062 1.00000
  I5 I 0.74358 0.46695 0.48606 1.00000
  I6 I 0.24358 0.03305 0.98606 1.00000
  I7 I 0.25642 0.53305 0.51394 1.00000
  I8 I 0.75642 0.96695 0.01394 1.00000
  I9 I 0.40699 0.80118 0.24430 1.00000
  I10 I 0.90699 0.69882 0.74430 1.00000
  I11 I 0.59301 0.19882 0.75570 1.00000
  I12 I 0.09301 0.30118 0.25570 1.00000
  N1 N 0.31471 0.66806 0.88571 1.00000
  N2 N 0.81471 0.83194 0.38571 1.00000
  N3 N 0.68529 0.33194 0.11429 1.00000
  N4 N 0.18529 0.16806 0.61429 1.00000
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