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La2CeGa3

Alexandria ALEX

Alex-ID: agm003420183 · Space group: Fmmm (#69)

Basic Information

Formula
La2CeGa3
Alex-ID
agm003420183
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
299.72
ų
Cell a
6.1266
Å
Cell b
6.1266
Å
Cell c
9.7993
Å
α angle
114.43
°
β angle
114.43
°
γ angle
71.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CeGa3
La
4.00 · 33.3%
Ce
2.00 · 16.7%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1556
eV/atom
Formation energy
-0.4172
eV/atom
Corrected total energy
-54.7593
eV
Raw total energy
-54.7593
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
16.7763
Total magnetisation
1.8960
μB

Additional Information

Prototype ID

AB2C3_769_spg69

Decomposition

LaGa2 Ce2Ga LaGa

Computed at

2022-02-13 04:40:49.700752

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: agm003420183).

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 agm003420183
data_agm003420183
_cell_length_a     6.12662
_cell_length_b     6.12662
_cell_length_c     9.79925
_cell_angle_alpha  114.43258
_cell_angle_beta   114.43258
_cell_angle_gamma  71.14703
_cell_volume       299.71757
_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 0.75000 0.25000 0.50000 1.00000
  La2 La 0.75048 0.24952 0.00000 1.00000
  La3 La 0.25000 0.75000 0.50000 1.00000
  La4 La 0.24952 0.75048 0.00000 1.00000
  Ce1 Ce 0.66640 0.66640 0.33280 1.00000
  Ce2 Ce 0.33360 0.33360 0.66720 1.00000
  Ga1 Ga 0.84075 0.84075 0.15894 1.00000
  Ga2 Ga 0.68180 0.68180 0.84106 1.00000
  Ga3 Ga 0.15925 0.15925 0.84106 1.00000
  Ga4 Ga 0.31820 0.31820 0.15894 1.00000
  Ga5 Ga 0.15838 0.15838 0.31676 1.00000
  Ga6 Ga 0.84162 0.84162 0.68324 1.00000
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