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Ho4Ga2O

Alexandria ALEX

Alex-ID: agm003446151 · Space group: P2_1/m (#11)

Basic Information

Formula
Ho4Ga2O
Alex-ID
agm003446151
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
336.26
ų
Cell a
6.3092
Å
Cell b
6.6992
Å
Cell c
8.4335
Å
α angle
90.00
°
β angle
109.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho4Ga2O
Ho
8.00 · 57.1%
Ga
4.00 · 28.6%
O
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0709
eV/atom
Formation energy
-1.2784
eV/atom
Corrected total energy
-76.5595
eV
Raw total energy
-75.1549
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
7.0202
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C4_1015_spg11

Decomposition

Ho3Ga2 Ho2O3 Ho

Computed at

2022-02-18 16:49:13.644466

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: agm003446151).

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 agm003446151
data_agm003446151
_cell_length_a     6.30921
_cell_length_b     6.69924
_cell_length_c     8.43353
_cell_angle_alpha  90.00000
_cell_angle_beta   109.37944
_cell_angle_gamma  90.00000
_cell_volume       336.26283
_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 0.51733 0.50189 0.26532 1.00000
  Ho2 Ho 0.10188 0.75000 0.92941 1.00000
  Ho3 Ho 0.89812 0.25000 0.07059 1.00000
  Ho4 Ho 0.51733 0.99811 0.26532 1.00000
  Ho5 Ho 0.93640 0.25000 0.63804 1.00000
  Ho6 Ho 0.48267 0.00189 0.73468 1.00000
  Ho7 Ho 0.48267 0.49811 0.73468 1.00000
  Ho8 Ho 0.06360 0.75000 0.36196 1.00000
  Ga1 Ga 0.69529 0.75000 0.03462 1.00000
  Ga2 Ga 0.30471 0.25000 0.96538 1.00000
  Ga3 Ga 0.22915 0.25000 0.42481 1.00000
  Ga4 Ga 0.77085 0.75000 0.57519 1.00000
  O1 O 0.27532 0.75000 0.20009 1.00000
  O2 O 0.72468 0.25000 0.79991 1.00000
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