导航

HEAS Data Platform · 材料科学计算数据库

NaCoHg2F8

Alexandria ALEX

Alex-ID: agm004890664 · 空间群: I-4m2 (#119)

基础信息

化学式
NaCoHg2F8
Alex-ID
agm004890664
元素数
4
位点数
12
空间群
I-4m2 (#119)
晶系
tetragonal
体积
184.13
ų
晶胞参数 a
6.2170
Å
晶胞参数 b
6.2170
Å
晶胞参数 c
6.2170
Å
α 角
111.77
°
β 角
111.77
°
γ 角
104.96
°

组成

元素组成(原子分数)
组成信息
化学式
NaCoHg2F8
Na
1.00 · 8.3%
Co
1.00 · 8.3%
Hg
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2053
eV/atom
形成能
-1.9189
eV/atom
校正后总能量
-43.5556
eV
原始总能量
-41.6816
eV

电子结构

间接带隙
0.9428
eV
直接带隙
1.0340
eV
费米能级态密度
-0.0912
总磁矩
4.1075
μB

其他信息

原型 ID

ABC2D8_291_spg119

分解产物

NaCoF4 HgF2

计算时间

2022-12-22 19:57:46.742826

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: agm004890664).

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 agm004890664
data_agm004890664
_cell_length_a     6.21701
_cell_length_b     6.21701
_cell_length_c     6.21701
_cell_angle_alpha  111.77029
_cell_angle_beta   111.77029
_cell_angle_gamma  104.96491
_cell_volume       184.12959
_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 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.25000 0.75000 0.50000 1.00000
  Hg1 Hg 0.75000 0.25000 0.50000 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  F1 F 0.33191 0.00608 0.32583 1.00000
  F2 F 0.29596 0.51737 0.22141 1.00000
  F3 F 0.29596 0.07454 0.77859 1.00000
  F4 F 0.68025 0.00608 0.67417 1.00000
  F5 F 0.92546 0.70404 0.22141 1.00000
  F6 F 0.99392 0.31975 0.32583 1.00000
  F7 F 0.99392 0.66809 0.67417 1.00000
  F8 F 0.48263 0.70404 0.77859 1.00000
获取直接链接