导航

HEAS Data Platform · 材料科学计算数据库

Na2EuHfF8

Alexandria ALEX

Alex-ID: agm075881502 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式
Na2EuHfF8
Alex-ID
agm075881502
元素数
4
位点数
12
空间群
C2 (#5)
晶系
monoclinic
体积
171.35
ų
晶胞参数 a
6.6191
Å
晶胞参数 b
6.6191
Å
晶胞参数 c
5.5977
Å
α 角
67.39
°
β 角
112.61
°
γ 角
70.11
°

组成

元素组成（原子分数）
组成信息
化学式
Na2EuHfF8
Na
2.00 · 16.7%
Eu
1.00 · 8.3%
Hf
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0331
eV/atom
形成能
-3.7978
eV/atom
校正后总能量
-79.8035
eV
原始总能量
-79.8035
eV

电子结构

间接带隙
0.4424
eV
直接带隙
0.4516
eV
费米能级态密度
2.0628
总磁矩
7.0003
μB

其他信息

原型 ID

ABC2D8_5_spg82

分解产物

Na2HfF6 EuF2

计算时间

2025-01-09 12:50:06

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: agm075881502).

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 agm075881502
data_agm075881502
_cell_length_a     6.61905
_cell_length_b     6.61905
_cell_length_c     5.59770
_cell_angle_alpha  67.39157
_cell_angle_beta   112.60843
_cell_angle_gamma  70.11322
_cell_volume       171.35107
_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 0.33250 0.33250 0.00000 1.00000
  Na2 Na 0.52675 0.52675 0.50000 1.00000
  Eu1 Eu 0.06086 0.06086 0.50000 1.00000
  Hf1 Hf 0.80227 0.80227 0.00000 1.00000
  F1 F 0.77682 0.52338 0.32057 1.00000
  F2 F 0.52338 0.77682 0.67943 1.00000
  F3 F 0.09726 0.66052 0.46977 1.00000
  F4 F 0.66052 0.09726 0.53023 1.00000
  F5 F 0.14145 0.76741 0.00656 1.00000
  F6 F 0.76741 0.14145 0.99344 1.00000
  F7 F 0.03191 0.43467 0.09496 1.00000
  F8 F 0.43467 0.03191 0.90504 1.00000
获取直接链接