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Pr(HoGa3)2

Alexandria ALEX

Alex-ID: agm003503239 · Space group: Immm (#71)

Basic Information

Formula
Pr(HoGa3)2
Alex-ID
agm003503239
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
204.08
ų
Cell a
4.3474
Å
Cell b
7.1331
Å
Cell c
7.7946
Å
α angle
117.23
°
β angle
106.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(HoGa3)2
Pr
1.00 · 11.1%
Ho
2.00 · 22.2%
Ga
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1616
eV/atom
Formation energy
-0.4863
eV/atom
Corrected total energy
-36.4934
eV
Raw total energy
-36.4934
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_694_spg71

Decomposition

HoGa2 PrGa2

Computed at

2022-02-24 15:53:46.853898

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: agm003503239).

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 agm003503239
data_agm003503239
_cell_length_a     4.34736
_cell_length_b     7.13310
_cell_length_c     7.79463
_cell_angle_alpha  117.23010
_cell_angle_beta   106.19272
_cell_angle_gamma  90.00000
_cell_volume       204.08171
_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 0.50000 0.00000 1.00000
  Ho1 Ho 0.87343 0.87343 0.74686 1.00000
  Ho2 Ho 0.12657 0.12657 0.25314 1.00000
  Ga1 Ga 0.68491 0.88043 0.36982 1.00000
  Ga2 Ga 0.31509 0.11957 0.63018 1.00000
  Ga3 Ga 0.31509 0.51061 0.63018 1.00000
  Ga4 Ga 0.50000 0.18142 1.00000 1.00000
  Ga5 Ga 0.50000 0.81858 0.00000 1.00000
  Ga6 Ga 0.68491 0.48939 0.36982 1.00000
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