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La2BeGa3

Alexandria ALEX

Alex-ID: agm017018440 · Space group: Pmm2 (#25)

Basic Information

Formula
La2BeGa3
Alex-ID
agm017018440
Elements
3
Sites
6
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
137.65
ų
Cell a
4.2416
Å
Cell b
4.4229
Å
Cell c
7.3371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2BeGa3
La
2.00 · 33.3%
Be
1.00 · 16.7%
Ga
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-0.5141
eV/atom
Corrected total energy
-25.7536
eV
Raw total energy
-25.7536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0101
Total magnetisation
0.0070
μB

Additional Information

Prototype ID

AB2C3_129_spg115

Decomposition

LaGa2 LaBe13 LaGa

Computed at

2025-04-13 15:12:40

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: agm017018440).

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 agm017018440
data_agm017018440
_cell_length_a     4.24163
_cell_length_b     4.42291
_cell_length_c     7.33711
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       137.64655
_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 0.99784 1.00000
  La2 La 0.50000 0.50000 0.50046 1.00000
  Be1 Be 0.00000 0.00000 0.67109 1.00000
  Ga1 Ga 0.50000 0.00000 0.16349 1.00000
  Ga2 Ga 0.50000 0.00000 0.81572 1.00000
  Ga3 Ga 0.00000 0.00000 0.35140 1.00000
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