Navigation

HEAS Data Platform · Materials Science Database

RbHfCo2

Alexandria ALEX

Alex-ID: agm002817536 · Space group: I-42d (#122)

Basic Information

Formula
RbHfCo2
Alex-ID
agm002817536
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
175.68
ų
Cell a
7.3567
Å
Cell b
7.3567
Å
Cell c
6.1317
Å
α angle
53.14
°
β angle
53.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbHfCo2
Co
4.00 · 50.0%
Hf
2.00 · 25.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
1.4813
eV/atom
Formation energy
1.2101
eV/atom
Corrected total energy
-40.6565
eV
Raw total energy
-40.6565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
8.2257
Total magnetisation
1.8695
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

HfCo2 Rb

Computed at

2017-01-14 18:14:29

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: agm002817536).

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 agm002817536
data_agm002817536
_cell_length_a     7.35673
_cell_length_b     7.35673
_cell_length_c     6.13165
_cell_angle_alpha  53.13742
_cell_angle_beta   53.13742
_cell_angle_gamma  90.00000
_cell_volume       175.67769
_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
  Co1 Co 0.67851 0.12500 0.25000 1.00000
  Co2 Co 0.07149 0.62500 0.25000 1.00000
  Co3 Co 0.37500 0.32149 0.75000 1.00000
  Co4 Co 0.87500 0.92851 0.75000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
Get direct link