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Pr3NdGa3

Alexandria ALEX

Alex-ID: agm003545142 · Space group: R-3 (#148)

Basic Information

Formula
Pr3NdGa3
Alex-ID
agm003545142
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
427.19
ų
Cell a
9.2992
Å
Cell b
9.2992
Å
Cell c
7.8336
Å
α angle
53.59
°
β angle
53.59
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3NdGa3
Pr
6.00 · 42.9%
Nd
2.00 · 14.3%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
-0.3300
eV/atom
Corrected total energy
-61.0442
eV
Raw total energy
-61.0442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_342_spg148

Decomposition

PrNdGa2 Pr5Ga3 Pr

Computed at

2022-03-24 16:47:59.825851

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: agm003545142).

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 agm003545142
data_agm003545142
_cell_length_a     9.29916
_cell_length_b     9.29916
_cell_length_c     7.83356
_cell_angle_alpha  53.59092
_cell_angle_beta   53.59092
_cell_angle_gamma  60.00000
_cell_volume       427.19418
_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 0.33438 0.84402 0.71759 1.00000
  Pr2 Pr 0.84402 0.10401 0.71759 1.00000
  Pr3 Pr 0.10401 0.33438 0.71759 1.00000
  Pr4 Pr 0.89599 0.66562 0.28241 1.00000
  Pr5 Pr 0.15598 0.89599 0.28241 1.00000
  Pr6 Pr 0.66562 0.15598 0.28241 1.00000
  Nd1 Nd 0.31970 0.31970 0.04089 1.00000
  Nd2 Nd 0.68030 0.68030 0.95911 1.00000
  Ga1 Ga 0.34512 0.52983 0.19757 1.00000
  Ga2 Ga 0.92748 0.34512 0.19757 1.00000
  Ga3 Ga 0.52983 0.92748 0.19757 1.00000
  Ga4 Ga 0.47017 0.07252 0.80243 1.00000
  Ga5 Ga 0.07252 0.65488 0.80243 1.00000
  Ga6 Ga 0.65488 0.47017 0.80243 1.00000
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