Navigation

HEAS Data Platform · Materials Science Database

La3(PrP2)2

Alexandria ALEX

Alex-ID: agm005689895 · Space group: C2/m (#12)

Basic Information

Formula
La3(PrP2)2
Alex-ID
agm005689895
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
266.94
ų
Cell a
4.2370
Å
Cell b
7.3275
Å
Cell c
9.3995
Å
α angle
75.70
°
β angle
76.97
°
γ angle
73.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(PrP2)2
La
3.00 · 33.3%
Pr
2.00 · 22.2%
P
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-1.3843
eV/atom
Corrected total energy
-58.4487
eV
Raw total energy
-58.4487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0274
eV
DOS at Fermi level
4.9486
Total magnetisation
0.7442
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Pr6P5 La6P5 Pr

Computed at

2023-06-27 23:11:47.577902

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: agm005689895).

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 agm005689895
data_agm005689895
_cell_length_a     4.23697
_cell_length_b     7.32751
_cell_length_c     9.39946
_cell_angle_alpha  75.69513
_cell_angle_beta   76.97454
_cell_angle_gamma  73.19508
_cell_volume       266.94218
_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 0.00000 0.00000 1.00000
  La2 La 0.20185 0.40186 0.19444 1.00000
  La3 La 0.79815 0.59814 0.80556 1.00000
  Pr1 Pr 0.60639 0.17653 0.61069 1.00000
  Pr2 Pr 0.39361 0.82347 0.38931 1.00000
  P1 P 0.79679 0.10058 0.30583 1.00000
  P2 P 0.20321 0.89942 0.69417 1.00000
  P3 P 0.39963 0.30263 0.89810 1.00000
  P4 P 0.60037 0.69737 0.10190 1.00000
Get direct link