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PrHoGa2Pt5

Alexandria ALEX

Alex-ID: agm005169486 · Space group: P4/mmm (#123)

Basic Information

Formula
PrHoGa2Pt5
Alex-ID
agm005169486
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
168.11
ų
Cell a
4.2344
Å
Cell b
4.2344
Å
Cell c
9.3757
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrHoGa2Pt5
Pr
1.00 · 11.1%
Ho
1.00 · 11.1%
Ga
2.00 · 22.2%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1276
eV/atom
Formation energy
-0.8499
eV/atom
Corrected total energy
-53.5100
eV
Raw total energy
-53.5100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_202_spg123

Decomposition

Pr(GaPt)2 HoPt3

Computed at

2023-01-21 00:42:21.617137

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: agm005169486).

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 agm005169486
data_agm005169486
_cell_length_a     4.23444
_cell_length_b     4.23444
_cell_length_c     9.37570
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       168.11115
_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 0.00000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.12959 1.00000
  Ga2 Ga 0.50000 0.50000 0.87041 1.00000
  Pt1 Pt 0.00000 0.50000 0.26780 1.00000
  Pt2 Pt 0.50000 0.00000 0.26780 1.00000
  Pt3 Pt 0.00000 0.50000 0.73220 1.00000
  Pt4 Pt 0.50000 0.00000 0.73220 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
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