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La2Br2NF

Alexandria ALEX

Alex-ID: agm060125151 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
La2Br2NF
Alex-ID
agm060125151
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
273.28
ų
Cell a
8.7153
Å
Cell b
8.7153
Å
Cell c
8.7153
Å
α angle
140.04
°
β angle
139.56
°
γ angle
58.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Br2NF
La
4.00 · 33.3%
Br
4.00 · 33.3%
N
2.00 · 16.7%
F
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5941
eV/atom
Corrected total energy
-76.2761
eV
Raw total energy
-76.2760
eV

Electronic Structure

Indirect band gap
2.6969
eV
Direct band gap
2.6969
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

La2Br2NF

Computed at

2024-09-05 04:28:52.270675

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: agm060125151).

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 agm060125151
data_agm060125151
_cell_length_a     8.71527
_cell_length_b     8.71527
_cell_length_c     8.71527
_cell_angle_alpha  140.03826
_cell_angle_beta   139.56431
_cell_angle_gamma  58.15602
_cell_volume       273.28004
_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 0.79672 0.58265 0.21408 1.00000
  La2 La 0.36857 0.08265 0.28592 1.00000
  La3 La 0.63143 0.91735 0.71408 1.00000
  La4 La 0.20328 0.41735 0.78592 1.00000
  Br1 Br 0.41800 0.67975 0.73825 1.00000
  Br2 Br 0.58200 0.32025 0.26175 1.00000
  Br3 Br 0.05851 0.82025 0.23825 1.00000
  Br4 Br 0.94149 0.17975 0.76175 1.00000
  N1 N 0.50000 0.75000 0.25000 1.00000
  N2 N 0.50000 0.25000 0.75000 1.00000
  F1 F 0.00000 0.75000 0.75000 1.00000
  F2 F 0.00000 0.25000 0.25000 1.00000
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