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LaNF5

Alexandria ALEX

Alex-ID: agm005758629 · Space group: Imma (#74)

Basic Information

Formula
LaNF5
Alex-ID
agm005758629
Elements
3
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
223.49
ų
Cell a
6.2525
Å
Cell b
7.3395
Å
Cell c
7.3395
Å
α angle
108.11
°
β angle
114.85
°
γ angle
114.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNF5
La
2.00 · 14.3%
N
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.5750
eV/atom
Formation energy
-2.3557
eV/atom
Corrected total energy
-72.9454
eV
Raw total energy
-72.9454
eV

Electronic Structure

Indirect band gap
1.4926
eV
Direct band gap
1.5783
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0422
μB

Additional Information

Prototype ID

ABC5_1114_spg74

Decomposition

LaN2F3 NF3 LaF3

Computed at

2023-07-17 20:55:57.490849

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005758629).

Reference

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}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005758629
data_agm005758629
_cell_length_a     6.25253
_cell_length_b     7.33955
_cell_length_c     7.33955
_cell_angle_alpha  108.11037
_cell_angle_beta   114.85226
_cell_angle_gamma  114.85224
_cell_volume       223.49285
_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 0.75000 0.35153 0.64847 1.00000
  La2 La 0.25000 0.64847 0.35153 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.50000 0.00000 0.00000 1.00000
  F1 F 0.79667 0.50713 0.00416 1.00000
  F2 F 0.78718 0.29561 0.29094 1.00000
  F3 F 0.29667 0.00416 0.50713 1.00000
  F4 F 0.75000 0.07607 0.92393 1.00000
  F5 F 0.71282 0.70906 0.70439 1.00000
  F6 F 0.28718 0.29094 0.29561 1.00000
  F7 F 0.25000 0.92393 0.07607 1.00000
  F8 F 0.70333 0.99584 0.49287 1.00000
  F9 F 0.21282 0.70439 0.70906 1.00000
  F10 F 0.20333 0.49287 0.99584 1.00000
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