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NaHgF3

Alexandria ALEX

Alex-ID: agm080337555 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式
NaHgF3
Alex-ID
agm080337555
元素数
3
位点数
20
空间群
P2_13 (#198)
晶系
cubic
体积
322.94
ų
晶胞参数 a
6.8608
Å
晶胞参数 b
6.8608
Å
晶胞参数 c
6.8608
Å
α 角
90.00
°
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
NaHgF3
Na
4.00 · 20.0%
Hg
4.00 · 20.0%
F
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0081
eV/atom
形成能
-2.2132
eV/atom
校正后总能量
-68.0304
eV
原始总能量
-68.0304
eV

电子结构

间接带隙
1.6581
eV
直接带隙
1.8363
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_167_spg198

分解产物

NaHgF3

计算时间

2025-03-15 03:06:16

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: agm080337555).

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 agm080337555
data_agm080337555
_cell_length_a     6.86078
_cell_length_b     6.86078
_cell_length_c     6.86078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       322.93877
_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 0.58859 0.58859 0.58859 1.00000
  Na2 Na 0.91141 0.41141 0.08859 1.00000
  Na3 Na 0.41141 0.08859 0.91141 1.00000
  Na4 Na 0.08859 0.91141 0.41141 1.00000
  Hg1 Hg 0.86292 0.86292 0.86292 1.00000
  Hg2 Hg 0.63708 0.13708 0.36292 1.00000
  Hg3 Hg 0.13708 0.36292 0.63708 1.00000
  Hg4 Hg 0.36292 0.63708 0.13708 1.00000
  F1 F 0.23347 0.37342 0.97306 1.00000
  F2 F 0.26653 0.62658 0.47306 1.00000
  F3 F 0.76653 0.87342 0.52694 1.00000
  F4 F 0.73347 0.12658 0.02694 1.00000
  F5 F 0.97306 0.23347 0.37342 1.00000
  F6 F 0.47306 0.26653 0.62658 1.00000
  F7 F 0.52694 0.76653 0.87342 1.00000
  F8 F 0.02694 0.73347 0.12658 1.00000
  F9 F 0.37342 0.97306 0.23347 1.00000
  F10 F 0.62658 0.47306 0.26653 1.00000
  F11 F 0.87342 0.52694 0.76653 1.00000
  F12 F 0.12658 0.02694 0.73347 1.00000
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