Navigation

HEAS Data Platform · Materials Science Database

La2Pr5Zn2Ga

Alexandria ALEX

Alex-ID: agm005140680 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La2Pr5Zn2Ga
Alex-ID
agm005140680
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
621.13
ų
Cell a
3.8761
Å
Cell b
12.6588
Å
Cell c
12.6588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr5Zn2Ga
La
4.00 · 20.0%
Pr
10.00 · 50.0%
Zn
4.00 · 20.0%
Ga
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-0.2023
eV/atom
Corrected total energy
-82.7672
eV
Raw total energy
-82.7672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.1492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Pr2Zn La2Ga Pr

Computed at

2022-07-15 06:40:34.745864

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: agm005140680).

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 agm005140680
data_agm005140680
_cell_length_a     3.87610
_cell_length_b     12.65879
_cell_length_c     12.65879
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       621.12536
_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 0.68199 0.18199 1.00000
  La2 La 0.00000 0.31801 0.81801 1.00000
  La3 La 0.00000 0.18199 0.31801 1.00000
  La4 La 0.00000 0.81801 0.68199 1.00000
  Pr1 Pr 0.50000 0.19517 0.05237 1.00000
  Pr2 Pr 0.50000 0.80483 0.94763 1.00000
  Pr3 Pr 0.50000 0.05237 0.80483 1.00000
  Pr4 Pr 0.50000 0.69517 0.44763 1.00000
  Pr5 Pr 0.50000 0.94763 0.19517 1.00000
  Pr6 Pr 0.50000 0.30483 0.55237 1.00000
  Pr7 Pr 0.50000 0.55237 0.69517 1.00000
  Pr8 Pr 0.50000 0.44763 0.30483 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.50000 0.00000 0.50000 1.00000
  Zn1 Zn 0.00000 0.13095 0.63095 1.00000
  Zn2 Zn 0.00000 0.86905 0.36905 1.00000
  Zn3 Zn 0.00000 0.63095 0.86905 1.00000
  Zn4 Zn 0.00000 0.36905 0.13095 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.50000 0.50000 1.00000
Get direct link