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Pr2HoAl3

Alexandria ALEX

Alex-ID: agm003420366 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pr2HoAl3
Alex-ID
agm003420366
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
304.04
ų
Cell a
6.1350
Å
Cell b
6.1350
Å
Cell c
9.3277
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2HoAl3
Pr
4.00 · 33.3%
Ho
2.00 · 16.7%
Al
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-0.3632
eV/atom
Corrected total energy
-55.1242
eV
Raw total energy
-55.1242
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_9_spg194

Decomposition

HoAl PrAl

Computed at

2022-02-12 14:04:51.892094

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: agm003420366).

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 agm003420366
data_agm003420366
_cell_length_a     6.13496
_cell_length_b     6.13496
_cell_length_c     9.32774
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       304.04019
_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 0.66667 0.33333 0.43460 1.00000
  Pr2 Pr 0.33333 0.66667 0.56540 1.00000
  Pr3 Pr 0.33333 0.66667 0.93460 1.00000
  Pr4 Pr 0.66667 0.33333 0.06540 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.18300 0.36599 0.25000 1.00000
  Al2 Al 0.36599 0.18300 0.75000 1.00000
  Al3 Al 0.81700 0.63401 0.75000 1.00000
  Al4 Al 0.18300 0.81700 0.25000 1.00000
  Al5 Al 0.81700 0.18300 0.75000 1.00000
  Al6 Al 0.63401 0.81700 0.25000 1.00000
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