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Pr2HoAl

Alexandria ALEX

Alex-ID: agm003635367 · Space group: Amm2 (#38)

Basic Information

Formula
Pr2HoAl
Alex-ID
agm003635367
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
232.53
ų
Cell a
5.3758
Å
Cell b
7.0807
Å
Cell c
7.0807
Å
α angle
120.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2HoAl
Pr
4.00 · 50.0%
Ho
2.00 · 25.0%
Al
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.1649
eV/atom
Corrected total energy
-37.1030
eV
Raw total energy
-37.1030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
8.2182
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_452_spg38

Decomposition

HoAl Pr

Computed at

2022-04-14 03:06:42.204747

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: agm003635367).

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 agm003635367
data_agm003635367
_cell_length_a     5.37578
_cell_length_b     7.08068
_cell_length_c     7.08068
_cell_angle_alpha  120.37303
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       232.52926
_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 0.50000 0.17678 0.82322 1.00000
  Pr2 Pr 0.00000 0.35514 0.18144 1.00000
  Pr3 Pr 0.00000 0.81856 0.64486 1.00000
  Pr4 Pr 0.00000 0.82144 0.17856 1.00000
  Ho1 Ho 0.50000 0.64596 0.82052 1.00000
  Ho2 Ho 0.50000 0.17948 0.35404 1.00000
  Al1 Al 0.50000 0.66448 0.33552 1.00000
  Al2 Al 0.00000 0.33836 0.66164 1.00000
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