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HoErO4

Alexandria ALEX

Alex-ID: agm002298071 · Space group: C2/c (#15)

Basic Information

Formula
HoErO4
Alex-ID
agm002298071
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
155.10
ų
Cell a
5.6890
Å
Cell b
5.6889
Å
Cell c
6.2342
Å
α angle
116.38
°
β angle
116.39
°
γ angle
91.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoErO4
Ho
2.00 · 16.7%
O
8.00 · 66.7%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-3.4150
eV/atom
Corrected total energy
-98.9289
eV
Raw total energy
-93.3105
eV

Electronic Structure

Indirect band gap
2.9078
eV
Direct band gap
2.9078
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

ErO2 HoO2

Computed at

2018-12-21 19:43:38

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: agm002298071).

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 agm002298071
data_agm002298071
_cell_length_a     5.68903
_cell_length_b     5.68892
_cell_length_c     6.23424
_cell_angle_alpha  116.37882
_cell_angle_beta   116.38760
_cell_angle_gamma  91.89254
_cell_volume       155.10290
_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 0.09523 0.90454 0.24997 1.00000
  Ho2 Ho 0.90448 0.09516 0.74989 1.00000
  O1 O 0.73184 0.98379 0.96581 1.00000
  O2 O 0.29618 0.54396 0.08922 1.00000
  O3 O 0.54397 0.29626 0.58949 1.00000
  O4 O 0.98395 0.73191 0.46595 1.00000
  O5 O 0.01612 0.26770 0.53410 1.00000
  O6 O 0.45618 0.70428 0.41033 1.00000
  O7 O 0.70436 0.45619 0.91059 1.00000
  O8 O 0.26777 0.01628 0.03424 1.00000
  Er1 Er 0.34497 0.65494 0.75032 1.00000
  Er2 Er 0.65495 0.34498 0.25010 1.00000
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