Navigation

HEAS Data Platform · Materials Science Database

Rb4DyHo3O8

Alexandria ALEX

Alex-ID: agm045355366 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Rb4DyHo3O8
Alex-ID
agm045355366
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
277.80
ų
Cell a
7.7013
Å
Cell b
7.7013
Å
Cell c
7.7013
Å
α angle
54.01
°
β angle
54.01
°
γ angle
54.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4DyHo3O8
Rb
4.00 · 25.0%
Dy
1.00 · 6.3%
Ho
3.00 · 18.8%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-3.0585
eV/atom
Corrected total energy
-110.8105
eV
Raw total energy
-105.1922
eV

Electronic Structure

Indirect band gap
3.6091
eV
Direct band gap
3.6091
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

RbHoO2 RbDyO2

Computed at

2025-01-15 21:46:49

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: agm045355366).

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 agm045355366
data_agm045355366
_cell_length_a     7.70126
_cell_length_b     7.70126
_cell_length_c     7.70126
_cell_angle_alpha  54.01115
_cell_angle_beta   54.01115
_cell_angle_gamma  54.01115
_cell_volume       277.79902
_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 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Rb4 Rb 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.50000 0.00000 0.00000 1.00000
  O1 O 0.72549 0.22382 0.72549 1.00000
  O2 O 0.72549 0.72549 0.22382 1.00000
  O3 O 0.77520 0.77520 0.77520 1.00000
  O4 O 0.22382 0.72549 0.72549 1.00000
  O5 O 0.77618 0.27451 0.27451 1.00000
  O6 O 0.22480 0.22480 0.22480 1.00000
  O7 O 0.27451 0.27451 0.77618 1.00000
  O8 O 0.27451 0.77618 0.27451 1.00000
Get direct link