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PrErGa6

Alexandria ALEX

Alex-ID: agm003772046 · Space group: P-6m2 (#187)

Basic Information

Formula
PrErGa6
Alex-ID
agm003772046
Elements
3
Sites
8
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
161.35
ų
Cell a
4.6053
Å
Cell b
6.3590
Å
Cell c
6.3590
Å
α angle
119.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrErGa6
Pr
1.00 · 12.5%
Er
1.00 · 12.5%
Ga
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0185
eV/atom
Formation energy
-0.5317
eV/atom
Corrected total energy
-31.7762
eV
Raw total energy
-31.7762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
2.6672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_41_spg38

Decomposition

PrGa3 ErGa3

Computed at

2022-04-20 02:05:20.991704

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: agm003772046).

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 agm003772046
data_agm003772046
_cell_length_a     4.60531
_cell_length_b     6.35905
_cell_length_c     6.35905
_cell_angle_alpha  119.95622
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.34859
_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 0.41640 0.58360 1.00000
  Er1 Er 0.00000 0.08352 0.91648 1.00000
  Ga1 Ga 0.00000 0.03544 0.39264 1.00000
  Ga2 Ga 0.00000 0.60736 0.96456 1.00000
  Ga3 Ga 0.00000 0.60693 0.39307 1.00000
  Ga4 Ga 0.50000 0.45546 0.10299 1.00000
  Ga5 Ga 0.50000 0.89701 0.54454 1.00000
  Ga6 Ga 0.50000 0.89757 0.10243 1.00000
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