Navigation

HEAS Data Platform · Materials Science Database

La(Pr2Ni)3

Alexandria ALEX

Alex-ID: agm005977844 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La(Pr2Ni)3
Alex-ID
agm005977844
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
568.75
ų
Cell a
7.2838
Å
Cell b
8.8896
Å
Cell c
8.8896
Å
α angle
98.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Pr2Ni)3
La
2.00 · 10.0%
Pr
12.00 · 60.0%
Ni
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-0.1281
eV/atom
Corrected total energy
-104.5265
eV
Raw total energy
-104.5265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4229
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_309_spg36

Decomposition

Pr3Ni La3Ni4 Pr

Computed at

2023-09-19 02:16:44

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: agm005977844).

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 agm005977844
data_agm005977844
_cell_length_a     7.28376
_cell_length_b     8.88960
_cell_length_c     8.88960
_cell_angle_alpha  98.84590
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       568.75245
_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 0.04829 0.32634 0.67366 1.00000
  La2 La 0.54829 0.67366 0.32634 1.00000
  Pr1 Pr 0.16995 0.71173 0.62641 1.00000
  Pr2 Pr 0.66995 0.62641 0.71173 1.00000
  Pr3 Pr 0.31875 0.58555 0.96618 1.00000
  Pr4 Pr 0.81875 0.96618 0.58555 1.00000
  Pr5 Pr 0.16228 0.03228 0.96772 1.00000
  Pr6 Pr 0.50824 0.22646 0.77354 1.00000
  Pr7 Pr 0.00824 0.77354 0.22646 1.00000
  Pr8 Pr 0.66228 0.96772 0.03228 1.00000
  Pr9 Pr 0.31875 0.03382 0.41445 1.00000
  Pr10 Pr 0.81875 0.41445 0.03382 1.00000
  Pr11 Pr 0.16995 0.37359 0.28827 1.00000
  Pr12 Pr 0.66995 0.28827 0.37359 1.00000
  Ni1 Ni 0.46056 0.90758 0.71219 1.00000
  Ni2 Ni 0.96056 0.71219 0.90758 1.00000
  Ni3 Ni 0.36803 0.42126 0.57874 1.00000
  Ni4 Ni 0.86803 0.57874 0.42126 1.00000
  Ni5 Ni 0.96056 0.09242 0.28781 1.00000
  Ni6 Ni 0.46056 0.28781 0.09242 1.00000
Get direct link