Navigation

HEAS Data Platform · Materials Science Database

PrErGa

Alexandria ALEX

Alex-ID: agm005656405 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
PrErGa
Alex-ID
agm005656405
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
248.82
ų
Cell a
4.4881
Å
Cell b
8.0011
Å
Cell c
8.0011
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrErGa
Pr
3.00 · 33.3%
Er
3.00 · 33.3%
Ga
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
-0.4015
eV/atom
Corrected total energy
-40.7415
eV
Raw total energy
-40.7415
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
10.1941
Total magnetisation
1.3373
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Pr2Er3Ga4 Er3Ga2 Pr

Computed at

2023-06-17 09:46:00.994548

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: agm005656405).

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 agm005656405
data_agm005656405
_cell_length_a     4.48810
_cell_length_b     8.00107
_cell_length_c     8.00111
_cell_angle_alpha  119.99983
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       248.82419
_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 0.50000 0.39780 0.39780 1.00000
  Pr2 Pr 0.50000 0.00000 0.60220 1.00000
  Pr3 Pr 0.50000 0.60218 1.00000 1.00000
  Er1 Er 0.00000 0.73454 0.73455 1.00000
  Er2 Er 0.00000 0.99999 0.26545 1.00000
  Er3 Er 0.00000 0.26545 1.00000 1.00000
  Ga1 Ga 0.00000 0.33333 0.66667 1.00000
  Ga2 Ga 0.00000 0.66667 0.33333 1.00000
  Ga3 Ga 0.50000 0.00001 0.00000 1.00000
Get direct link