Navigation

HEAS Data Platform · Materials Science Database

Pr2NdGa4

Alexandria ALEX

Alex-ID: agm005969728 · Space group: Immm (#71)

Basic Information

Formula
Pr2NdGa4
Alex-ID
agm005969728
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
177.18
ų
Cell a
4.2367
Å
Cell b
4.4140
Å
Cell c
9.9562
Å
α angle
102.81
°
β angle
102.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdGa4
Pr
2.00 · 28.6%
Nd
1.00 · 14.3%
Ga
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0128
eV/atom
Formation energy
-0.6255
eV/atom
Corrected total energy
-30.8357
eV
Raw total energy
-30.8357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2852
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C4_169_spg71

Decomposition

PrNdGa2 PrGa2

Computed at

2023-09-24 00:43:24

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: agm005969728).

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 agm005969728
data_agm005969728
_cell_length_a     4.23667
_cell_length_b     4.41396
_cell_length_c     9.95625
_cell_angle_alpha  102.80701
_cell_angle_beta   102.28439
_cell_angle_gamma  90.00000
_cell_volume       177.18037
_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 0.81611 0.81611 0.63222 1.00000
  Pr2 Pr 0.18389 0.18389 0.36778 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Ga1 Ga 0.64059 0.64059 0.28119 1.00000
  Ga2 Ga 0.35941 0.35941 0.71881 1.00000
  Ga3 Ga 0.06519 0.56519 0.13038 1.00000
  Ga4 Ga 0.93481 0.43481 0.86962 1.00000
Get direct link