Navigation

HEAS Data Platform · Materials Science Database

Rb3Ho2O4

Alexandria ALEX

Alex-ID: agm005688002 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Ho2O4
Alex-ID
agm005688002
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
213.70
ų
Cell a
3.8332
Å
Cell b
6.8902
Å
Cell c
8.6600
Å
α angle
82.61
°
β angle
77.21
°
γ angle
73.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Ho2O4
Rb
3.00 · 33.3%
Ho
2.00 · 22.2%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2947
eV/atom
Formation energy
-2.4285
eV/atom
Corrected total energy
-53.7492
eV
Raw total energy
-50.9401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0403
eV
DOS at Fermi level
1.5141
Total magnetisation
0.1620
μB

Additional Information

Prototype ID

A2B3C4_473_spg12

Decomposition

RbHoO2 Rb

Computed at

2023-06-27 20:36:27.052968

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: agm005688002).

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 agm005688002
data_agm005688002
_cell_length_a     3.83319
_cell_length_b     6.89025
_cell_length_c     8.65996
_cell_angle_alpha  82.61102
_cell_angle_beta   77.21363
_cell_angle_gamma  73.84955
_cell_volume       213.69912
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.19739 0.41976 0.18547 1.00000
  Rb3 Rb 0.80261 0.58024 0.81453 1.00000
  Ho1 Ho 0.61684 0.14017 0.62614 1.00000
  Ho2 Ho 0.38316 0.85983 0.37386 1.00000
  O1 O 0.80577 0.02677 0.36169 1.00000
  O2 O 0.19423 0.97323 0.63831 1.00000
  O3 O 0.44163 0.27751 0.83923 1.00000
  O4 O 0.55837 0.72249 0.16077 1.00000
Get direct link