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Na2TbYbF8

Alexandria ALEX

Alex-ID: agm002363293 · 空间群: I-4m2 (#119)

基础信息

化学式
Na2TbYbF8
Alex-ID
agm002363293
元素数
4
位点数
12
空间群
I-4m2 (#119)
晶系
tetragonal
体积
163.33
ų
晶胞参数 a
5.4910
Å
晶胞参数 b
5.4919
Å
晶胞参数 c
6.6644
Å
α 角
114.33
°
β 角
114.33
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Na2TbYbF8
Na
2.00 · 16.7%
Yb
1.00 · 8.3%
Tb
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1332
eV/atom
形成能
-3.6536
eV/atom
校正后总能量
-64.0038
eV
原始总能量
-64.0038
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
12.5894
总磁矩
1.1052
μB

其他信息

原型 ID

ABC2D8_5_spg82

分解产物

NaYbF4 NaTbF4

计算时间

2019-02-26 18:02:44

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: agm002363293).

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 agm002363293
data_agm002363293
_cell_length_a     5.49104
_cell_length_b     5.49187
_cell_length_c     6.66442
_cell_angle_alpha  114.33432
_cell_angle_beta   114.33072
_cell_angle_gamma  89.99708
_cell_volume       163.33035
_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 0.24998 0.75002 0.49998 1.00000
  Na2 Na 0.50001 0.50002 0.00002 1.00000
  Yb1 Yb 0.99999 0.00003 0.00001 1.00000
  Tb1 Tb 0.75000 0.25000 0.49999 1.00000
  F1 F 0.64102 0.12593 0.74764 1.00000
  F2 F 0.10662 0.12596 0.74769 1.00000
  F3 F 0.87408 0.89341 0.25234 1.00000
  F4 F 0.37820 0.35891 0.25234 1.00000
  F5 F 0.10667 0.62178 0.74768 1.00000
  F6 F 0.87406 0.35898 0.25235 1.00000
  F7 F 0.64110 0.62180 0.74768 1.00000
  F8 F 0.37824 0.89335 0.25231 1.00000
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