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HoZnGa3

Alexandria ALEX

Alex-ID: agm005807761 · Space group: Cm (#8)

Basic Information

Formula
HoZnGa3
Alex-ID
agm005807761
Elements
3
Sites
5
Space group
Cm (#8)
Crystal system
monoclinic
Volume
94.48
ų
Cell a
4.1620
Å
Cell b
4.2538
Å
Cell c
6.0812
Å
α angle
69.63
°
β angle
70.72
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoZnGa3
Ho
1.00 · 20.0%
Zn
1.00 · 20.0%
Ga
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0559
eV/atom
Formation energy
-0.3684
eV/atom
Corrected total energy
-16.7869
eV
Raw total energy
-16.7869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0494
eV
DOS at Fermi level
0.8974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Ho2Zn17 Zn2Ga7 HoGa3

Computed at

2023-07-06 06:31:25.929248

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: agm005807761).

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 agm005807761
data_agm005807761
_cell_length_a     4.16200
_cell_length_b     4.25377
_cell_length_c     6.08125
_cell_angle_alpha  69.62888
_cell_angle_beta   70.72435
_cell_angle_gamma  89.94406
_cell_volume       94.47880
_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 0.40233 0.20386 0.90479 1.00000
  Zn1 Zn 0.00206 0.81813 0.67304 1.00000
  Ga1 Ga 0.63761 0.95684 0.40193 1.00000
  Ga2 Ga 0.15939 0.44872 0.41136 1.00000
  Ga3 Ga 0.80637 0.59763 0.12002 1.00000
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