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Pr3HoGa3

Alexandria ALEX

Alex-ID: agm003545166 · Space group: P6_3/m (#176)

Basic Information

Formula
Pr3HoGa3
Alex-ID
agm003545166
Elements
3
Sites
14
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
377.43
ų
Cell a
4.8646
Å
Cell b
9.4652
Å
Cell c
9.4652
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3HoGa3
Pr
6.00 · 42.9%
Ho
2.00 · 14.3%
Ga
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1799
eV/atom
Formation energy
-0.3486
eV/atom
Corrected total energy
-60.9167
eV
Raw total energy
-60.9167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5381
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_30_spg176

Decomposition

Pr2Ho3Ga4 Pr5Ga3 PrGa

Computed at

2022-03-24 16:30:10.388964

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: agm003545166).

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 agm003545166
data_agm003545166
_cell_length_a     4.86464
_cell_length_b     9.46517
_cell_length_c     9.46517
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       377.43148
_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 0.75000 0.75727 0.73858 1.00000
  Pr2 Pr 0.75000 0.26142 0.01870 1.00000
  Pr3 Pr 0.75000 0.98130 0.24273 1.00000
  Pr4 Pr 0.25000 0.24273 0.26142 1.00000
  Pr5 Pr 0.25000 0.73858 0.98130 1.00000
  Pr6 Pr 0.25000 0.01870 0.75727 1.00000
  Ho1 Ho 0.25000 0.66667 0.33333 1.00000
  Ho2 Ho 0.75000 0.33333 0.66667 1.00000
  Ga1 Ga 0.25000 0.54341 0.60521 1.00000
  Ga2 Ga 0.25000 0.39479 0.93820 1.00000
  Ga3 Ga 0.25000 0.06180 0.45659 1.00000
  Ga4 Ga 0.75000 0.45659 0.39479 1.00000
  Ga5 Ga 0.75000 0.60521 0.06180 1.00000
  Ga6 Ga 0.75000 0.93820 0.54341 1.00000
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