Navigation

HEAS Data Platform · Materials Science Database

La3Pm3Pr8

Alexandria ALEX

Alex-ID: agm005684963 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
La3Pm3Pr8
Alex-ID
agm005684963
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
509.46
ų
Cell a
5.8429
Å
Cell b
10.0668
Å
Cell c
10.0668
Å
α angle
103.26
°
β angle
73.13
°
γ angle
73.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pm3Pr8
La
3.00 · 21.4%
Pm
3.00 · 21.4%
Pr
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1077
eV/atom
Formation energy
0.1031
eV/atom
Corrected total energy
-65.8620
eV
Raw total energy
-65.8620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
19.7381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

La3Pr5 Pm2Pr Pr

Computed at

2023-06-29 10:44:38.951274

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: agm005684963).

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 agm005684963
data_agm005684963
_cell_length_a     5.84290
_cell_length_b     10.06680
_cell_length_c     10.06680
_cell_angle_alpha  103.26292
_cell_angle_beta   73.12969
_cell_angle_gamma  73.12969
_cell_volume       509.46068
_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 0.50000 1.00000
  La2 La 0.80748 0.19252 0.19252 1.00000
  La3 La 0.19252 0.80748 0.80748 1.00000
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pm2 Pm 1.00000 0.81584 0.18416 1.00000
  Pm3 Pm 0.00000 0.18416 0.81584 1.00000
  Pr1 Pr 0.65896 0.11800 0.56409 1.00000
  Pr2 Pr 0.34104 0.88200 0.43591 1.00000
  Pr3 Pr 0.65895 0.56409 0.11800 1.00000
  Pr4 Pr 0.34104 0.43591 0.88200 1.00000
  Pr5 Pr 0.83647 0.76715 0.55991 1.00000
  Pr6 Pr 0.16353 0.23285 0.44009 1.00000
  Pr7 Pr 0.83647 0.55991 0.76715 1.00000
  Pr8 Pr 0.16353 0.44009 0.23285 1.00000
Get direct link