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NaHgIF2

Alexandria ALEX

Alex-ID: agm005014490 · 空间群: P2_1/m (#11)

基础信息

化学式
NaHgIF2
Alex-ID
agm005014490
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
233.81
ų
晶胞参数 a
4.5431
Å
晶胞参数 b
6.6540
Å
晶胞参数 c
7.8574
Å
α 角
79.85
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NaHgIF2
Na
2.00 · 20.0%
Hg
2.00 · 20.0%
I
2.00 · 20.0%
F
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0549
eV/atom
形成能
-1.7367
eV/atom
校正后总能量
-29.5094
eV
原始总能量
-29.5094
eV

电子结构

间接带隙
1.6023
eV
直接带隙
1.6023
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_1_spg11

分解产物

HgIF NaF

计算时间

2022-07-04 06:16:34.038258

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: agm005014490).

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 agm005014490
data_agm005014490
_cell_length_a     4.54312
_cell_length_b     6.65397
_cell_length_c     7.85736
_cell_angle_alpha  79.85370
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       233.81145
_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
  Na1 Na 0.75000 0.11575 0.59965 1.00000
  Na2 Na 0.25000 0.88425 0.40035 1.00000
  Hg1 Hg 0.25000 0.81424 0.90247 1.00000
  Hg2 Hg 0.75000 0.18576 0.09753 1.00000
  I1 I 0.75000 0.51195 0.24762 1.00000
  I2 I 0.25000 0.48805 0.75238 1.00000
  F1 F 0.75000 0.99666 0.89307 1.00000
  F2 F 0.25000 0.00334 0.10693 1.00000
  F3 F 0.25000 0.05982 0.62453 1.00000
  F4 F 0.75000 0.94018 0.37547 1.00000
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