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HoNbGa6

Alexandria ALEX

Alex-ID: agm003774155 · Space group: C2/m (#12)

Basic Information

Formula
HoNbGa6
Alex-ID
agm003774155
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.09
ų
Cell a
5.0297
Å
Cell b
5.0297
Å
Cell c
9.6203
Å
α angle
56.85
°
β angle
56.85
°
γ angle
90.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoNbGa6
Ho
1.00 · 12.5%
Nb
1.00 · 12.5%
Ga
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2480
eV/atom
Formation energy
-0.1742
eV/atom
Corrected total energy
-34.2181
eV
Raw total energy
-34.2181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
4.6335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

NbGa3 HoGa3

Computed at

2022-04-20 02:39:34.777111

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: agm003774155).

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 agm003774155
data_agm003774155
_cell_length_a     5.02975
_cell_length_b     5.02975
_cell_length_c     9.62030
_cell_angle_alpha  56.85243
_cell_angle_beta   56.85243
_cell_angle_gamma  90.59800
_cell_volume       153.09144
_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 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.31939 0.94831 0.18579 1.00000
  Ga2 Ga 0.94831 0.31939 0.18579 1.00000
  Ga3 Ga 0.05169 0.68061 0.81421 1.00000
  Ga4 Ga 0.68061 0.05169 0.81421 1.00000
  Ga5 Ga 0.67812 0.67812 0.69368 1.00000
  Ga6 Ga 0.32188 0.32188 0.30632 1.00000
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