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LaCe3Ga2

Alexandria ALEX

Alex-ID: agm034367910 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LaCe3Ga2
Alex-ID
agm034367910
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
153.73
ų
Cell a
8.1101
Å
Cell b
8.1101
Å
Cell c
4.3173
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe3Ga2
La
1.00 · 16.7%
Ce
3.00 · 50.0%
Ga
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0773
eV/atom
Formation energy
-0.3113
eV/atom
Corrected total energy
-30.6554
eV
Raw total energy
-30.6554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
11.9791
Total magnetisation
0.7936
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

Ce2Ga Ce LaGa

Computed at

2025-04-14 01:15:03

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: agm034367910).

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 agm034367910
data_agm034367910
_cell_length_a     8.11005
_cell_length_b     8.11005
_cell_length_c     4.31727
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.22174
_cell_volume       153.73282
_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 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ce2 Ce 0.69501 0.30499 0.50000 1.00000
  Ce3 Ce 0.30499 0.69501 0.50000 1.00000
  Ga1 Ga 0.15072 0.84928 0.00000 1.00000
  Ga2 Ga 0.84928 0.15072 0.00000 1.00000
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