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LaNbF7

Alexandria ALEX

Alex-ID: agm024247640 · 空间群: P2_1/m (#11)

基础信息

化学式
LaNbF7
Alex-ID
agm024247640
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
321.82
ų
晶胞参数 a
6.2751
Å
晶胞参数 b
6.0362
Å
晶胞参数 c
8.7352
Å
α 角
90.00
°
β 角
103.43
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaNbF7
La
2.00 · 11.1%
Nb
2.00 · 11.1%
F
14.00 · 77.8%

能量与稳定性

凸包上方能量
0.0005
eV/atom
形成能
-3.8339
eV/atom
校正后总能量
-118.8924
eV
原始总能量
-118.8924
eV

电子结构

间接带隙
0.1908
eV
直接带隙
0.2016
eV
费米能级态密度
5.9471
总磁矩
2.0010
μB

其他信息

原型 ID

ABC7_8_spg4

分解产物

Nb2F5 NbF5 LaF3

计算时间

2025-02-04 14:15:59

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: agm024247640).

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 agm024247640
data_agm024247640
_cell_length_a     6.27505
_cell_length_b     6.03617
_cell_length_c     8.73518
_cell_angle_alpha  90.00000
_cell_angle_beta   103.42507
_cell_angle_gamma  90.00000
_cell_volume       321.82398
_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
  La1 La 0.64952 0.70300 0.69563 1.00000
  La2 La 0.35048 0.20300 0.30437 1.00000
  Nb1 Nb 0.81788 0.70274 0.22531 1.00000
  Nb2 Nb 0.18212 0.20274 0.77469 1.00000
  F1 F 0.50181 0.95540 0.50100 1.00000
  F2 F 0.49819 0.45540 0.49900 1.00000
  F3 F 0.41669 0.44311 0.79684 1.00000
  F4 F 0.58331 0.94311 0.20316 1.00000
  F5 F 0.41156 0.95712 0.79644 1.00000
  F6 F 0.58844 0.45712 0.20356 1.00000
  F7 F 0.94255 0.96761 0.75737 1.00000
  F8 F 0.05745 0.46761 0.24263 1.00000
  F9 F 0.77974 0.70290 0.99533 1.00000
  F10 F 0.22026 0.20290 0.00467 1.00000
  F11 F 0.86163 0.70241 0.45325 1.00000
  F12 F 0.13837 0.20241 0.54675 1.00000
  F13 F 0.94679 0.44275 0.75673 1.00000
  F14 F 0.05321 0.94275 0.24327 1.00000
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