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HoAlAsH2

Alexandria ALEX

Alex-ID: agm007240948 · Space group: Cmcm (#63)

Basic Information

Formula
HoAlAsH2
Alex-ID
agm007240948
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.81
ų
Cell a
5.5051
Å
Cell b
5.5051
Å
Cell c
7.2572
Å
α angle
90.00
°
β angle
90.00
°
γ angle
141.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoAlAsH2
Ho
2.00 · 20.0%
Al
2.00 · 20.0%
As
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1438
eV/atom
Formation energy
-0.5711
eV/atom
Corrected total energy
-44.6174
eV
Raw total energy
-44.6174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0908
eV
DOS at Fermi level
2.7907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_122_spg63

Decomposition

HoH3 AlAs HoAs Al

Computed at

2024-03-15 04:38:39.524554

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: agm007240948).

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 agm007240948
data_agm007240948
_cell_length_a     5.50513
_cell_length_b     5.50513
_cell_length_c     7.25721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  141.20133
_cell_volume       137.81154
_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 0.74718 0.25282 0.25000 1.00000
  Ho2 Ho 0.25282 0.74718 0.75000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  As1 As 0.03017 0.96983 0.25000 1.00000
  As2 As 0.96983 0.03017 0.75000 1.00000
  H1 H 0.31219 0.68781 0.42912 1.00000
  H2 H 0.68781 0.31219 0.57088 1.00000
  H3 H 0.31219 0.68781 0.07088 1.00000
  H4 H 0.68781 0.31219 0.92912 1.00000
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