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LaNiBr

Alexandria ALEX

Alex-ID: agm005638166 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
LaNiBr
Alex-ID
agm005638166
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
171.83
ų
Cell a
4.1816
Å
Cell b
4.1816
Å
Cell c
11.6009
Å
α angle
79.62
°
β angle
79.62
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNiBr
La
2.00 · 33.3%
Ni
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-1.1067
eV/atom
Corrected total energy
-31.4088
eV
Raw total energy
-31.4088
eV

Electronic Structure

Indirect band gap
0.2549
eV
Direct band gap
0.3717
eV
DOS at Fermi level
1.7897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_317_spg166

Decomposition

LaNi5 La3Ni4 LaBr3

Computed at

2023-06-17 22:16:37.543738

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: agm005638166).

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 agm005638166
data_agm005638166
_cell_length_a     4.18165
_cell_length_b     4.18165
_cell_length_c     11.60094
_cell_angle_alpha  79.61694
_cell_angle_beta   79.61694
_cell_angle_gamma  60.00000
_cell_volume       171.83210
_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 0.44441 0.44441 0.66678 1.00000
  La2 La 0.55559 0.55559 0.33322 1.00000
  Ni1 Ni 0.16056 0.16056 0.51832 1.00000
  Ni2 Ni 0.83944 0.83944 0.48168 1.00000
  Br1 Br 0.72008 0.72008 0.83976 1.00000
  Br2 Br 0.27992 0.27992 0.16024 1.00000
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