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Na4LaF12

Alexandria ALEX

Alex-ID: agm099458809 · 空间群: P1 (#1)

基础信息

化学式
Na4LaF12
Alex-ID
agm099458809
元素数
3
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
256.38
ų
晶胞参数 a
4.3767
Å
晶胞参数 b
7.4645
Å
晶胞参数 c
8.1544
Å
α 角
76.78
°
β 角
98.17
°
γ 角
94.63
°

组成

元素组成(原子分数)
组成信息
化学式
Na4LaF12
Na
4.00 · 23.5%
La
1.00 · 5.9%
F
12.00 · 70.6%

能量与稳定性

凸包上方能量
0.1089
eV/atom
形成能
-2.5084
eV/atom
校正后总能量
-69.8926
eV
原始总能量
-69.8926
eV

电子结构

间接带隙
0.5157
eV
直接带隙
0.5282
eV
费米能级态密度
-0.2831
总磁矩
5.0677
μB

其他信息

原型 ID

AB4C12_1008_spg1

分解产物

NaF3 NaLaF4 NaF

计算时间

2025-04-22 03:07:01

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: agm099458809).

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 agm099458809
data_agm099458809
_cell_length_a     4.37672
_cell_length_b     7.46445
_cell_length_c     8.15435
_cell_angle_alpha  76.77875
_cell_angle_beta   98.17319
_cell_angle_gamma  94.63178
_cell_volume       256.38397
_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 0.13259 0.02116 0.14514 1.00000
  Na2 Na 0.66013 0.74427 0.51969 1.00000
  Na3 Na 0.39670 0.64796 0.93699 1.00000
  Na4 Na 0.98870 0.43904 0.31987 1.00000
  La1 La 0.52597 0.15736 0.69236 1.00000
  F1 F 0.20794 0.95273 0.89397 1.00000
  F2 F 0.47722 0.04809 0.40889 1.00000
  F3 F 0.54917 0.47255 0.73354 1.00000
  F4 F 0.47128 0.43116 0.19041 1.00000
  F5 F 0.62138 0.10496 0.99551 1.00000
  F6 F 0.50197 0.45743 0.46137 1.00000
  F7 F 0.88789 0.69673 0.10239 1.00000
  F8 F 0.21903 0.89323 0.57868 1.00000
  F9 F 0.01015 0.24273 0.59394 1.00000
  F10 F 0.07781 0.33445 0.07985 1.00000
  F11 F 0.76090 0.85523 0.76636 1.00000
  F12 F 0.01115 0.75094 0.33103 1.00000
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