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Pr2NdGa3

Alexandria ALEX

Alex-ID: agm003420185 · Space group: Cmcm (#63)

Basic Information

Formula
Pr2NdGa3
Alex-ID
agm003420185
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
327.32
ų
Cell a
4.7389
Å
Cell b
6.3538
Å
Cell c
11.1259
Å
α angle
90.00
°
β angle
102.30
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdGa3
Pr
4.00 · 33.3%
Nd
2.00 · 16.7%
Ga
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1277
eV/atom
Formation energy
-0.4692
eV/atom
Corrected total energy
-52.4862
eV
Raw total energy
-52.4862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
11.7647
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_877_spg63

Decomposition

PrNdGa2 PrGa

Computed at

2022-02-13 04:48:29.371856

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: agm003420185).

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 agm003420185
data_agm003420185
_cell_length_a     4.73894
_cell_length_b     6.35384
_cell_length_c     11.12593
_cell_angle_alpha  90.00000
_cell_angle_beta   102.29635
_cell_angle_gamma  90.00000
_cell_volume       327.32176
_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 0.14286 0.75000 0.28573 1.00000
  Pr2 Pr 0.85714 0.25000 0.71427 1.00000
  Pr3 Pr 0.96620 0.75000 0.93240 1.00000
  Pr4 Pr 0.03380 0.25000 0.06760 1.00000
  Nd1 Nd 0.32180 0.75000 0.64360 1.00000
  Nd2 Nd 0.67820 0.25000 0.35640 1.00000
  Ga1 Ga 0.43864 0.45256 0.87729 1.00000
  Ga2 Ga 0.56136 0.54744 0.12271 1.00000
  Ga3 Ga 0.43864 0.04744 0.87729 1.00000
  Ga4 Ga 0.56136 0.95256 0.12271 1.00000
  Ga5 Ga 0.73738 0.75000 0.47475 1.00000
  Ga6 Ga 0.26262 0.25000 0.52525 1.00000
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