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Pr3Ga3Co

Alexandria ALEX

Alex-ID: agm044496457 · Space group: Imm2 (#44)

Basic Information

Formula
Pr3Ga3Co
Alex-ID
agm044496457
Elements
3
Sites
7
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
170.44
ų
Cell a
9.6121
Å
Cell b
9.6121
Å
Cell c
4.3556
Å
α angle
77.11
°
β angle
102.89
°
γ angle
154.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Ga3Co
Pr
3.00 · 42.9%
Ga
3.00 · 42.9%
Co
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
-0.4638
eV/atom
Corrected total energy
-33.8103
eV
Raw total energy
-33.8102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3432
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C3_599_spg44

Decomposition

PrGa PrGaCo

Computed at

2025-05-01 19:24:41

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: agm044496457).

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 agm044496457
data_agm044496457
_cell_length_a     9.61207
_cell_length_b     9.61207
_cell_length_c     4.35561
_cell_angle_alpha  77.11089
_cell_angle_beta   102.88911
_cell_angle_gamma  154.20926
_cell_volume       170.44271
_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 0.82197 0.17803 0.32145 1.00000
  Pr2 Pr 0.18751 0.81249 0.68688 1.00000
  Pr3 Pr 0.99954 0.00046 0.00295 1.00000
  Ga1 Ga 0.64153 0.35847 0.14158 1.00000
  Ga2 Ga 0.36861 0.63139 0.86718 1.00000
  Ga3 Ga 0.55667 0.44333 0.55848 1.00000
  Co1 Co 0.42399 0.57601 0.42149 1.00000
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