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Pr5HoGa5

Alexandria ALEX

Alex-ID: agm003673748 · Space group: C2/m (#12)

Basic Information

Formula
Pr5HoGa5
Alex-ID
agm003673748
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.03
ų
Cell a
5.7329
Å
Cell b
8.6608
Å
Cell c
6.8350
Å
α angle
107.24
°
β angle
90.00
°
γ angle
109.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5HoGa5
Pr
5.00 · 45.5%
Ho
1.00 · 9.1%
Ga
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2180
eV/atom
Formation energy
-0.3342
eV/atom
Corrected total energy
-47.3209
eV
Raw total energy
-47.3209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9076
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Pr2Ho3Ga4 Pr5Ga3 PrGa

Computed at

2022-04-09 12:18:41.972337

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: agm003673748).

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 agm003673748
data_agm003673748
_cell_length_a     5.73286
_cell_length_b     8.66076
_cell_length_c     6.83501
_cell_angle_alpha  107.24235
_cell_angle_beta   90.00000
_cell_angle_gamma  109.32751
_cell_volume       304.02949
_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 0.69306 0.38612 0.23892 1.00000
  Pr2 Pr 0.63073 0.26147 0.70237 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.36927 0.73853 0.29763 1.00000
  Pr5 Pr 0.30694 0.61388 0.76108 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.83129 0.66259 0.03177 1.00000
  Ga2 Ga 0.83486 0.66972 0.63742 1.00000
  Ga3 Ga 0.50000 0.00000 0.00000 1.00000
  Ga4 Ga 0.16514 0.33028 0.36258 1.00000
  Ga5 Ga 0.16871 0.33741 0.96823 1.00000
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