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La2GaPt3

Alexandria ALEX

Alex-ID: agm017671465 · Space group: Pmm2 (#25)

Basic Information

Formula
La2GaPt3
Alex-ID
agm017671465
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
138.85
ų
Cell a
3.9587
Å
Cell b
4.2759
Å
Cell c
8.2026
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2GaPt3
La
2.00 · 33.3%
Ga
1.00 · 16.7%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-1.0489
eV/atom
Corrected total energy
-37.4420
eV
Raw total energy
-37.4420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1692
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_55_spg44

Decomposition

La3Pt5 La3(GaPt)4 LaPt

Computed at

2025-04-13 20:38:49

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: agm017671465).

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 agm017671465
data_agm017671465
_cell_length_a     3.95875
_cell_length_b     4.27591
_cell_length_c     8.20258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       138.84697
_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 0.00000 0.50000 0.99036 1.00000
  La2 La 0.00000 0.00000 0.52134 1.00000
  Ga1 Ga 0.50000 0.50000 0.32876 1.00000
  Pt1 Pt 0.50000 0.00000 0.84835 1.00000
  Pt2 Pt 0.50000 0.00000 0.17617 1.00000
  Pt3 Pt 0.50000 0.50000 0.63502 1.00000
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