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LaPr2P3

Alexandria ALEX

Alex-ID: agm015770004 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
LaPr2P3
Alex-ID
agm015770004
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
641.54
ų
Cell a
5.9762
Å
Cell b
8.4541
Å
Cell c
12.6979
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2P3
La
4.00 · 16.7%
Pr
8.00 · 33.3%
P
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-1.5342
eV/atom
Corrected total energy
-159.7217
eV
Raw total energy
-159.7217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
3.8418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_774_spg14

Decomposition

LaPr5P6 La5PrP6

Computed at

2025-01-19 02:54:24

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: agm015770004).

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 agm015770004
data_agm015770004
_cell_length_a     5.97616
_cell_length_b     8.45408
_cell_length_c     12.69795
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       641.53756
_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 0.75000 0.37428 0.58320 1.00000
  La2 La 0.75000 0.87428 0.91680 1.00000
  La3 La 0.25000 0.12572 0.08320 1.00000
  La4 La 0.25000 0.62572 0.41680 1.00000
  Pr1 Pr 0.75000 0.37499 0.25021 1.00000
  Pr2 Pr 0.75000 0.87499 0.24979 1.00000
  Pr3 Pr 0.75000 0.37580 0.91652 1.00000
  Pr4 Pr 0.75000 0.87580 0.58348 1.00000
  Pr5 Pr 0.25000 0.12420 0.41652 1.00000
  Pr6 Pr 0.25000 0.62420 0.08348 1.00000
  Pr7 Pr 0.25000 0.12501 0.75021 1.00000
  Pr8 Pr 0.25000 0.62501 0.74979 1.00000
  P1 P 0.75000 0.12645 0.08382 1.00000
  P2 P 0.75000 0.62645 0.41618 1.00000
  P3 P 0.75000 0.12379 0.41596 1.00000
  P4 P 0.75000 0.62379 0.08404 1.00000
  P5 P 0.75000 0.12506 0.75028 1.00000
  P6 P 0.75000 0.62506 0.74972 1.00000
  P7 P 0.25000 0.37494 0.25028 1.00000
  P8 P 0.25000 0.87494 0.24972 1.00000
  P9 P 0.25000 0.37621 0.91596 1.00000
  P10 P 0.25000 0.87621 0.58404 1.00000
  P11 P 0.25000 0.37355 0.58382 1.00000
  P12 P 0.25000 0.87355 0.91618 1.00000
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