Navigation

HEAS Data Platform · Materials Science Database

HoLuO4

Alexandria ALEX

Alex-ID: agm002298074 · Space group: P-1 (#2)

Basic Information

Formula
HoLuO4
Alex-ID
agm002298074
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
152.86
ų
Cell a
5.6235
Å
Cell b
5.6543
Å
Cell c
6.2294
Å
α angle
115.36
°
β angle
118.73
°
γ angle
88.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoLuO4
Lu
2.00 · 16.7%
Ho
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0613
eV/atom
Formation energy
-3.4332
eV/atom
Corrected total energy
-99.0637
eV
Raw total energy
-93.4454
eV

Electronic Structure

Indirect band gap
3.0292
eV
Direct band gap
3.0292
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

LuO2 HoO2

Computed at

2018-12-21 20:25:37

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: agm002298074).

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 agm002298074
data_agm002298074
_cell_length_a     5.62352
_cell_length_b     5.65430
_cell_length_c     6.22936
_cell_angle_alpha  115.35881
_cell_angle_beta   118.73164
_cell_angle_gamma  88.50661
_cell_volume       152.85749
_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
  Lu1 Lu 0.34440 0.56878 0.72806 1.00000
  Lu2 Lu 0.65563 0.43116 0.27191 1.00000
  Ho1 Ho 0.09389 0.84204 0.24650 1.00000
  Ho2 Ho 0.90615 0.15792 0.75352 1.00000
  O1 O 0.68570 0.92024 0.86934 1.00000
  O2 O 0.25951 0.52021 0.01437 1.00000
  O3 O 0.47245 0.23081 0.44827 1.00000
  O4 O 0.02651 0.77417 0.55483 1.00000
  O5 O 0.97349 0.22573 0.44516 1.00000
  O6 O 0.52754 0.76930 0.55172 1.00000
  O7 O 0.74058 0.47979 0.98563 1.00000
  O8 O 0.31415 0.07984 0.13068 1.00000
Get direct link