Navigation

HEAS Data Platform · Materials Science Database

La4Pr3Zn

Alexandria ALEX

Alex-ID: agm005991718 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La4Pr3Zn
Alex-ID
agm005991718
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
274.51
ų
Cell a
3.7579
Å
Cell b
3.7579
Å
Cell c
19.4384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr3Zn
Pr
3.00 · 37.5%
Zn
1.00 · 12.5%
La
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.0679
eV/atom
Corrected total energy
-35.8834
eV
Raw total energy
-35.8834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2482
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

La3Pr5 La4Zn3 La4Zn

Computed at

2023-10-09 06:19:40.459720

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: agm005991718).

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 agm005991718
data_agm005991718
_cell_length_a     3.75790
_cell_length_b     3.75790
_cell_length_c     19.43844
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.50667
_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
  Pr1 Pr 0.50000 0.50000 0.23276 1.00000
  Pr2 Pr 0.50000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.76724 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  La1 La 0.00000 0.00000 0.90495 1.00000
  La2 La 0.00000 0.00000 0.09505 1.00000
  La3 La 0.00000 0.00000 0.36541 1.00000
  La4 La 0.00000 0.00000 0.63459 1.00000
Get direct link