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PrGa

Alexandria ALEX

Alex-ID: agm010127685 · Space group: I4_1/amd (#141)

Basic Information

Formula
PrGa
Alex-ID
agm010127685
Elements
2
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
215.28
ų
Cell a
11.6849
Å
Cell b
11.6849
Å
Cell c
11.6849
Å
α angle
158.44
°
β angle
158.44
°
γ angle
30.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGa
Pr
4.00 · 50.0%
Ga
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.5721
eV/atom
Corrected total energy
-35.8300
eV
Raw total energy
-35.8300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0379
eV
DOS at Fermi level
7.9881
Total magnetisation
0.6006
μB

Additional Information

Prototype ID

AB_9617_spg2

Decomposition

PrGa

Computed at

2024-03-04 22:38:32.342021

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: agm010127685).

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 agm010127685
data_agm010127685
_cell_length_a     11.68491
_cell_length_b     11.68491
_cell_length_c     11.68491
_cell_angle_alpha  158.44118
_cell_angle_beta   158.44118
_cell_angle_gamma  30.67425
_cell_volume       215.27876
_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 0.69613 0.69613 0.00000 1.00000
  Pr2 Pr 0.44613 0.94613 0.50000 1.00000
  Pr3 Pr 0.05387 0.55387 0.50000 1.00000
  Pr4 Pr 0.30387 0.30387 0.00000 1.00000
  Ga1 Ga 0.84011 0.84011 0.00000 1.00000
  Ga2 Ga 0.59011 0.09011 0.50000 1.00000
  Ga3 Ga 0.90989 0.40989 0.50000 1.00000
  Ga4 Ga 0.15989 0.15989 0.00000 1.00000
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