Navigation

HEAS Data Platform · Materials Science Database

La4Pr3Ni2

Alexandria ALEX

Alex-ID: agm005651736 · Space group: C2/m (#12)

Basic Information

Formula
La4Pr3Ni2
Alex-ID
agm005651736
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
285.82
ų
Cell a
5.3793
Å
Cell b
6.5280
Å
Cell c
10.6020
Å
α angle
57.49
°
β angle
75.30
°
γ angle
65.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Pr3Ni2
La
4.00 · 44.4%
Pr
3.00 · 33.3%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1238
eV/atom
Formation energy
-0.0737
eV/atom
Corrected total energy
-46.2929
eV
Raw total energy
-46.2929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1199_spg12

Decomposition

La3Pr5 La3Ni4 LaPr

Computed at

2023-06-27 18:38:20.758240

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: agm005651736).

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 agm005651736
data_agm005651736
_cell_length_a     5.37933
_cell_length_b     6.52804
_cell_length_c     10.60200
_cell_angle_alpha  57.48740
_cell_angle_beta   75.30354
_cell_angle_gamma  65.66793
_cell_volume       285.81547
_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 0.28454 0.28381 0.14711 1.00000
  La2 La 0.71546 0.71619 0.85289 1.00000
  La3 La 0.14009 0.15712 0.56269 1.00000
  La4 La 0.85991 0.84288 0.43731 1.00000
  Pr1 Pr 0.42549 0.38365 0.76537 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.57451 0.61635 0.23463 1.00000
  Ni1 Ni 0.39371 0.75438 0.45822 1.00000
  Ni2 Ni 0.60629 0.24562 0.54178 1.00000
Get direct link