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Pr3HoAu3

Alexandria ALEX

Alex-ID: agm003545306 · Space group: C2/m (#12)

Basic Information

Formula
Pr3HoAu3
Alex-ID
agm003545306
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.81
ų
Cell a
7.3680
Å
Cell b
7.3680
Å
Cell c
7.4169
Å
α angle
91.08
°
β angle
91.08
°
γ angle
96.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3HoAu3
Pr
6.00 · 42.9%
Ho
2.00 · 14.3%
Au
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
-0.5904
eV/atom
Corrected total energy
-65.7901
eV
Raw total energy
-65.7901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
11.2493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Pr2Au HoAu PrAu

Computed at

2022-04-04 04:02:41.039744

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: agm003545306).

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 agm003545306
data_agm003545306
_cell_length_a     7.36803
_cell_length_b     7.36803
_cell_length_c     7.41689
_cell_angle_alpha  91.07821
_cell_angle_beta   91.07821
_cell_angle_gamma  96.61008
_cell_volume       399.81001
_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 0.65427 0.65427 0.37886 1.00000
  Pr2 Pr 0.17710 0.82290 0.50000 1.00000
  Pr3 Pr 0.82290 0.17710 0.50000 1.00000
  Pr4 Pr 0.26078 0.73922 0.00000 1.00000
  Pr5 Pr 0.73922 0.26078 0.00000 1.00000
  Pr6 Pr 0.34573 0.34573 0.62114 1.00000
  Ho1 Ho 0.74820 0.74820 0.87776 1.00000
  Ho2 Ho 0.25180 0.25180 0.12224 1.00000
  Au1 Au 0.93593 0.93593 0.18337 1.00000
  Au2 Au 0.97616 0.50478 0.72252 1.00000
  Au3 Au 0.50478 0.97616 0.72252 1.00000
  Au4 Au 0.02384 0.49522 0.27748 1.00000
  Au5 Au 0.49522 0.02384 0.27748 1.00000
  Au6 Au 0.06407 0.06407 0.81663 1.00000
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