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La3NiBr2

Alexandria ALEX

Alex-ID: agm005690429 · Space group: C2/m (#12)

Basic Information

Formula
La3NiBr2
Alex-ID
agm005690429
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.85
ų
Cell a
7.4225
Å
Cell b
7.8770
Å
Cell c
7.4067
Å
α angle
80.96
°
β angle
59.93
°
γ angle
71.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3NiBr2
La
6.00 · 50.0%
Ni
2.00 · 16.7%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-1.0338
eV/atom
Corrected total energy
-60.2290
eV
Raw total energy
-60.2290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
5.0866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

La3NiBr3 La3Ni4 La

Computed at

2023-08-23 10:55:49.774745

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: agm005690429).

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 agm005690429
data_agm005690429
_cell_length_a     7.42252
_cell_length_b     7.87701
_cell_length_c     7.40673
_cell_angle_alpha  80.95729
_cell_angle_beta   59.92946
_cell_angle_gamma  71.71930
_cell_volume       355.85234
_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 0.56455 0.20872 0.36536 1.00000
  La2 La 0.70349 0.79645 0.00000 1.00000
  La3 La 0.43545 0.79128 0.63464 1.00000
  La4 La 0.07009 0.79128 0.36536 1.00000
  La5 La 0.92991 0.20872 0.63464 1.00000
  La6 La 0.29651 0.20355 1.00000 1.00000
  Ni1 Ni 0.33244 0.00000 0.33512 1.00000
  Ni2 Ni 0.66756 1.00000 0.66488 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.50000 0.00000 1.00000
  Br3 Br 0.84556 0.50000 0.30888 1.00000
  Br4 Br 0.15444 0.50000 0.69112 1.00000
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