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HEAS Data Platform · Materials Science Database

La8Ga2Ni

Alexandria ALEX

Alex-ID: agm003530348 · Space group: C2/m (#12)

Basic Information

Formula
La8Ga2Ni
Alex-ID
agm003530348
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.82
ų
Cell a
5.1178
Å
Cell b
6.9227
Å
Cell c
9.9632
Å
α angle
104.92
°
β angle
104.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Ga2Ni
La
8.00 · 72.7%
Ga
2.00 · 18.2%
Ni
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.2721
eV/atom
Corrected total energy
-54.2552
eV
Raw total energy
-54.2552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0354
eV
DOS at Fermi level
10.9963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_277_spg12

Decomposition

La2Ga La3Ni4 La

Computed at

2022-03-16 03:46:40.135509

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: agm003530348).

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 agm003530348
data_agm003530348
_cell_length_a     5.11783
_cell_length_b     6.92272
_cell_length_c     9.96319
_cell_angle_alpha  104.92025
_cell_angle_beta   104.88245
_cell_angle_gamma  90.00000
_cell_volume       328.81820
_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 0.41000 0.55354 0.82000 1.00000
  La2 La 0.65541 0.96789 0.31082 1.00000
  La3 La 0.78901 0.70459 0.57803 1.00000
  La4 La 0.98166 0.20577 0.96331 1.00000
  La5 La 0.21099 0.29541 0.42197 1.00000
  La6 La 0.34459 0.03211 0.68918 1.00000
  La7 La 0.59000 0.44646 0.18000 1.00000
  La8 La 0.01835 0.79423 0.03669 1.00000
  Ga1 Ga 0.81906 0.27405 0.63813 1.00000
  Ga2 Ga 0.18094 0.72595 0.36187 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
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