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NaYbF4

Alexandria ALEX

Alex-ID: agm002270614 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式
NaYbF4
Alex-ID
agm002270614
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
158.34
ų
晶胞参数 a
5.7225
Å
晶胞参数 b
4.8858
Å
晶胞参数 c
6.8002
Å
α 角
111.07
°
β 角
114.90
°
γ 角
89.99
°

组成

元素组成（原子分数）
组成信息
化学式
NaYbF4
Na
2.00 · 16.7%
Yb
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2487
eV/atom
形成能
-3.3131
eV/atom
校正后总能量
-56.8115
eV
原始总能量
-56.8115
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
3.2351
总磁矩
2.0015
μB

其他信息

原型 ID

ABC4_7_spg141

分解产物

NaYbF4

计算时间

2019-01-04 17:48:03

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: agm002270614).

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 agm002270614
data_agm002270614
_cell_length_a     5.72255
_cell_length_b     4.88581
_cell_length_c     6.80021
_cell_angle_alpha  111.06831
_cell_angle_beta   114.90290
_cell_angle_gamma  89.98604
_cell_volume       158.33718
_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 0.49571 0.49588 0.99148 1.00000
  Na2 Na 0.25432 0.75441 0.50853 1.00000
  Yb1 Yb 0.00238 0.00241 0.00477 1.00000
  Yb2 Yb 0.74763 0.24762 0.49525 1.00000
  F1 F 0.64249 0.62498 0.75001 1.00000
  F2 F 0.37502 0.88324 0.25000 1.00000
  F3 F 0.64250 0.12504 0.74998 1.00000
  F4 F 0.10751 0.12488 0.75002 1.00000
  F5 F 0.37497 0.36675 0.25001 1.00000
  F6 F 0.10751 0.62493 0.75000 1.00000
  F7 F 0.87496 0.36669 0.25003 1.00000
  F8 F 0.87504 0.88329 0.24998 1.00000
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