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Ho(HfAl2)2

Alexandria ALEX

Alex-ID: agm015546401 · Space group: Immm (#71)

Basic Information

Formula
Ho(HfAl2)2
Alex-ID
agm015546401
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
137.51
ų
Cell a
9.8447
Å
Cell b
9.8447
Å
Cell c
4.4174
Å
α angle
77.07
°
β angle
102.93
°
γ angle
160.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(HfAl2)2
Ho
1.00 · 14.3%
Hf
2.00 · 28.6%
Al
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.4125
eV/atom
Corrected total energy
-42.3549
eV
Raw total energy
-42.3549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_420_spg2

Decomposition

HoAl2 HfAl

Computed at

2025-04-29 23:32:24

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: agm015546401).

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 agm015546401
data_agm015546401
_cell_length_a     9.84472
_cell_length_b     9.84472
_cell_length_c     4.41743
_cell_angle_alpha  77.07144
_cell_angle_beta   102.92856
_cell_angle_gamma  160.74352
_cell_volume       137.51254
_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
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.20029 0.79971 0.69977 1.00000
  Hf2 Hf 0.79971 0.20029 0.30023 1.00000
  Al1 Al 0.35280 0.64720 0.85329 1.00000
  Al2 Al 0.64720 0.35280 0.14671 1.00000
  Al3 Al 0.42965 0.57035 0.42988 1.00000
  Al4 Al 0.57035 0.42965 0.57012 1.00000
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