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LaPuGa4

Alexandria ALEX

Alex-ID: agm005762829 · Space group: Immm (#71)

Basic Information

Formula
LaPuGa4
Alex-ID
agm005762829
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
129.70
ų
Cell a
5.8463
Å
Cell b
5.8463
Å
Cell c
5.8463
Å
α angle
135.32
°
β angle
101.46
°
γ angle
95.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPuGa4
La
1.00 · 16.7%
Pu
1.00 · 16.7%
Ga
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4449
eV/atom
Formation energy
-0.1024
eV/atom
Corrected total energy
-31.9910
eV
Raw total energy
-31.9910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
11.4374
Total magnetisation
-0.0233
μB

Additional Information

Prototype ID

ABC4_1388_spg71

Decomposition

PuGa2 LaGa2

Computed at

2023-08-05 17:05:15.077942

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: agm005762829).

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 agm005762829
data_agm005762829
_cell_length_a     5.84634
_cell_length_b     5.84634
_cell_length_c     5.84634
_cell_angle_alpha  135.32124
_cell_angle_beta   101.45514
_cell_angle_gamma  95.18312
_cell_volume       129.69858
_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
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.06660 0.83374 0.23286 1.00000
  Ga2 Ga 0.93340 0.16626 0.76714 1.00000
  Ga3 Ga 0.39912 0.16626 0.23286 1.00000
  Ga4 Ga 0.60088 0.83374 0.76714 1.00000
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