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Pr3Ga8Co3

Alexandria ALEX

Alex-ID: agm005687860 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Ga8Co3
Alex-ID
agm005687860
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.30
ų
Cell a
4.4064
Å
Cell b
8.2519
Å
Cell c
8.4024
Å
α angle
61.87
°
β angle
74.80
°
γ angle
74.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ga8Co3
Pr
3.00 · 21.4%
Ga
8.00 · 57.1%
Co
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-0.4454
eV/atom
Corrected total energy
-66.1929
eV
Raw total energy
-66.1929
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0823
eV
DOS at Fermi level
8.6161
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

PrGa3Co2 GaCo PrGa2

Computed at

2023-06-29 09:31:54.212017

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: agm005687860).

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 agm005687860
data_agm005687860
_cell_length_a     4.40641
_cell_length_b     8.25189
_cell_length_c     8.40239
_cell_angle_alpha  61.87360
_cell_angle_beta   74.79867
_cell_angle_gamma  74.51452
_cell_volume       256.29757
_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 0.28674 0.73349 0.69303 1.00000
  Pr2 Pr 0.71326 0.26651 0.30697 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.12519 0.16698 0.58264 1.00000
  Ga2 Ga 0.87481 0.83302 0.41736 1.00000
  Ga3 Ga 0.85461 0.43601 0.85476 1.00000
  Ga4 Ga 0.14539 0.56399 0.14524 1.00000
  Ga5 Ga 0.51506 0.65848 0.31141 1.00000
  Ga6 Ga 0.48494 0.34152 0.68859 1.00000
  Ga7 Ga 0.35468 0.03662 0.25403 1.00000
  Ga8 Ga 0.64532 0.96338 0.74597 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.67326 0.65445 0.99904 1.00000
  Co3 Co 0.32674 0.34555 0.00096 1.00000
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