Navigation

HEAS Data Platform · Materials Science Database

Pr(NdGa)2

Alexandria ALEX

Alex-ID: agm012045142 · Space group: Immm (#71)

Basic Information

Formula
Pr(NdGa)2
Alex-ID
agm012045142
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
139.08
ų
Cell a
5.9434
Å
Cell b
5.9434
Å
Cell c
5.9434
Å
α angle
132.20
°
β angle
109.75
°
γ angle
89.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(NdGa)2
Pr
1.00 · 20.0%
Nd
2.00 · 40.0%
Ga
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0250
eV/atom
Formation energy
-0.4568
eV/atom
Corrected total energy
-22.6713
eV
Raw total energy
-22.6713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2108
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_403_spg12

Decomposition

NdGa Pr

Computed at

2025-04-15 00:36:43

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: agm012045142).

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 agm012045142
data_agm012045142
_cell_length_a     5.94342
_cell_length_b     5.94342
_cell_length_c     5.94342
_cell_angle_alpha  132.20334
_cell_angle_beta   109.74541
_cell_angle_gamma  89.44965
_cell_volume       139.08329
_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
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.80277 0.30277 0.50000 1.00000
  Nd2 Nd 0.19723 0.69723 0.50000 1.00000
  Ga1 Ga 0.19614 0.00000 0.19614 1.00000
  Ga2 Ga 0.80386 0.00000 0.80386 1.00000
Get direct link