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Na2EuHoF8

Alexandria ALEX

Alex-ID: agm078556668 · 空间群: I-4m2 (#119)

基础信息

化学式
Na2EuHoF8
Alex-ID
agm078556668
元素数
4
位点数
12
空间群
I-4m2 (#119)
晶系
tetragonal
体积
166.31
ų
晶胞参数 a
6.7099
Å
晶胞参数 b
6.7099
Å
晶胞参数 c
6.7099
Å
α 角
131.42
°
β 角
131.42
°
γ 角
71.14
°

组成

元素组成(原子分数)
组成信息
化学式
Na2EuHoF8
Na
2.00 · 16.7%
Eu
1.00 · 8.3%
Ho
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0014
eV/atom
形成能
-3.8011
eV/atom
校正后总能量
-74.4688
eV
原始总能量
-74.4688
eV

电子结构

间接带隙
0.1107
eV
直接带隙
0.1698
eV
费米能级态密度
10.1417
总磁矩
6.0000
μB

其他信息

原型 ID

ABC2D8_1170_spg1

分解产物

NaHoF4 NaEuF4

计算时间

2025-01-09 12:47:42

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: agm078556668).

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 agm078556668
data_agm078556668
_cell_length_a     6.70993
_cell_length_b     6.70993
_cell_length_c     6.70993
_cell_angle_alpha  131.42178
_cell_angle_beta   131.42178
_cell_angle_gamma  71.14381
_cell_volume       166.30888
_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 0.25000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Eu1 Eu 0.25000 0.75000 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  F1 F 0.37804 0.85449 0.98713 1.00000
  F2 F 0.14551 0.13265 0.52356 1.00000
  F3 F 0.86735 0.39091 0.01287 1.00000
  F4 F 0.60909 0.62196 0.47644 1.00000
  F5 F 0.37804 0.39091 0.52356 1.00000
  F6 F 0.14551 0.62196 0.01287 1.00000
  F7 F 0.86735 0.85449 0.47644 1.00000
  F8 F 0.60909 0.13265 0.98713 1.00000
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