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HoAlMo

Alexandria ALEX

Alex-ID: agm005697829 · Space group: Imma (#74)

Basic Information

Formula
HoAlMo
Alex-ID
agm005697829
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
118.57
ų
Cell a
5.3496
Å
Cell b
5.5302
Å
Cell c
5.5302
Å
α angle
61.17
°
β angle
61.07
°
γ angle
61.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoAlMo
Ho
2.00 · 33.3%
Al
2.00 · 33.3%
Mo
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0275
eV/atom
Formation energy
-0.2747
eV/atom
Corrected total energy
-39.9587
eV
Raw total energy
-39.9587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0898
eV
DOS at Fermi level
4.5017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

AlMo3 Ho2Al HoAl

Computed at

2023-06-16 20:38:57.174613

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: agm005697829).

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 agm005697829
data_agm005697829
_cell_length_a     5.34958
_cell_length_b     5.53018
_cell_length_c     5.53018
_cell_angle_alpha  61.17059
_cell_angle_beta   61.07453
_cell_angle_gamma  61.07453
_cell_volume       118.56785
_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 0.88197 0.36803 0.36803 1.00000
  Ho2 Ho 0.11803 0.63197 0.63197 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.50000 0.00000 0.00000 1.00000
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