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La2Ce3Ga4

Alexandria ALEX

Alex-ID: agm005683221 · Space group: P2_1/c (#14)

Basic Information

Formula
La2Ce3Ga4
Alex-ID
agm005683221
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
490.15
ų
Cell a
7.7544
Å
Cell b
8.1246
Å
Cell c
8.1432
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce3Ga4
La
4.00 · 22.2%
Ce
6.00 · 33.3%
Ga
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-0.4586
eV/atom
Corrected total energy
-87.8021
eV
Raw total energy
-87.8021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
34.9162
Total magnetisation
4.3338
μB

Additional Information

Prototype ID

A2B3C4_99_spg14

Decomposition

LaGa2 Ce2Ga LaGa

Computed at

2023-06-27 03:37:50.197910

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: agm005683221).

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 agm005683221
data_agm005683221
_cell_length_a     7.75440
_cell_length_b     8.12464
_cell_length_c     8.14320
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.17696
_cell_volume       490.15322
_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 0.56903 0.19060 0.32316 1.00000
  La2 La 0.93097 0.80940 0.82316 1.00000
  La3 La 0.43097 0.80940 0.67684 1.00000
  La4 La 0.06903 0.19060 0.17684 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.74843 0.24395 0.82345 1.00000
  Ce4 Ce 0.75157 0.75605 0.32345 1.00000
  Ce5 Ce 0.25157 0.75605 0.17655 1.00000
  Ce6 Ce 0.24843 0.24395 0.67655 1.00000
  Ga1 Ga 0.86921 0.07847 0.53515 1.00000
  Ga2 Ga 0.63079 0.92153 0.03515 1.00000
  Ga3 Ga 0.13079 0.92153 0.46485 1.00000
  Ga4 Ga 0.36921 0.07847 0.96485 1.00000
  Ga5 Ga 0.87795 0.49375 0.11932 1.00000
  Ga6 Ga 0.62205 0.50625 0.61932 1.00000
  Ga7 Ga 0.12205 0.50625 0.88068 1.00000
  Ga8 Ga 0.37795 0.49375 0.38068 1.00000
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