Navigation

HEAS Data Platform · Materials Science Database

PrGdGa4Co3

Alexandria ALEX

Alex-ID: agm085774444 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
PrGdGa4Co3
Alex-ID
agm085774444
Elements
4
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
160.31
ų
Cell a
5.3264
Å
Cell b
5.3264
Å
Cell c
6.5248
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrGdGa4Co3
Pr
1.00 · 11.1%
Gd
1.00 · 11.1%
Ga
4.00 · 44.4%
Co
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2915
eV/atom
Formation energy
-0.1774
eV/atom
Corrected total energy
-53.9500
eV
Raw total energy
-53.9500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9571
Total magnetisation
7.5873
μB

Additional Information

Prototype ID

ABC3D4_266_spg8

Decomposition

GdGa2Co PrGa2 Co

Computed at

2025-02-23 00:15:34

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: agm085774444).

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 agm085774444
data_agm085774444
_cell_length_a     5.32641
_cell_length_b     5.32641
_cell_length_c     6.52475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       160.31138
_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 0.00000 0.00000 0.50000 1.00000
  Gd1 Gd 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.33333 0.66667 0.79521 1.00000
  Ga2 Ga 0.66667 0.33333 0.20479 1.00000
  Ga3 Ga 0.66667 0.33333 0.79521 1.00000
  Ga4 Ga 0.33333 0.66667 0.20479 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
Get direct link