Navigation

HEAS Data Platform · Materials Science Database

Pr3GaGe

Alexandria ALEX

Alex-ID: agm003713698 · Space group: C2/m (#12)

Basic Information

Formula
Pr3GaGe
Alex-ID
agm003713698
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.80
ų
Cell a
4.2105
Å
Cell b
8.1981
Å
Cell c
8.6116
Å
α angle
93.39
°
β angle
89.98
°
γ angle
104.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3GaGe
Pr
6.00 · 60.0%
Ga
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0805
eV/atom
Formation energy
-0.5296
eV/atom
Corrected total energy
-49.2928
eV
Raw total energy
-49.2928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
9.0149
Total magnetisation
0.8318
μB

Additional Information

Prototype ID

ABC3_1312_spg12

Decomposition

Pr5Ga3 Pr4Ge3

Computed at

2022-04-15 21:44:14.865491

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: agm003713698).

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 agm003713698
data_agm003713698
_cell_length_a     4.21050
_cell_length_b     8.19814
_cell_length_c     8.61164
_cell_angle_alpha  93.39404
_cell_angle_beta   89.98447
_cell_angle_gamma  104.84255
_cell_volume       286.80228
_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 0.06860 0.17043 0.38770 1.00000
  Pr2 Pr 0.42615 0.88670 0.63638 1.00000
  Pr3 Pr 0.61794 0.26739 0.78515 1.00000
  Pr4 Pr 0.97543 0.98368 0.03386 1.00000
  Pr5 Pr 0.25885 0.55053 0.03256 1.00000
  Pr6 Pr 0.78518 0.60356 0.38898 1.00000
  Ga1 Ga 0.23170 0.49612 0.64014 1.00000
  Ga2 Ga 0.81230 0.65792 0.78137 1.00000
  Ge1 Ge 0.41429 0.86196 0.27780 1.00000
  Ge2 Ge 0.62941 0.29211 0.14383 1.00000
Get direct link