Navigation

HEAS Data Platform · Materials Science Database

Rb2Hf(AsO4)2

Alexandria ALEX

Alex-ID: agm011540127 · Space group: P-3 (#147)

Basic Information

Formula
Rb2Hf(AsO4)2
Alex-ID
agm011540127
Elements
4
Sites
13
Space group
P-3 (#147)
Crystal system
trigonal
Volume
248.20
ų
Cell a
5.4483
Å
Cell b
5.4483
Å
Cell c
9.6547
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Hf(AsO4)2
Rb
2.00 · 15.4%
Hf
1.00 · 7.7%
As
2.00 · 15.4%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.4525
eV/atom
Corrected total energy
-92.7545
eV
Raw total energy
-87.1362
eV

Electronic Structure

Indirect band gap
3.9643
eV
Direct band gap
3.9859
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB2C2D8_219_spg2

Decomposition

Rb2Hf(AsO4)2

Computed at

2024-10-01 15:28:24.848610

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: agm011540127).

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 agm011540127
data_agm011540127
_cell_length_a     5.44830
_cell_length_b     5.44830
_cell_length_c     9.65473
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       248.19524
_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 0.33333 0.66667 0.14893 1.00000
  Rb2 Rb 0.66667 0.33333 0.85107 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  As1 As 0.33333 0.66667 0.68379 1.00000
  As2 As 0.66667 0.33333 0.31621 1.00000
  O1 O 0.33333 0.66667 0.85911 1.00000
  O2 O 0.66667 0.33333 0.14089 1.00000
  O3 O 0.26736 0.92749 0.62554 1.00000
  O4 O 0.07251 0.33987 0.62554 1.00000
  O5 O 0.66013 0.73264 0.62554 1.00000
  O6 O 0.73264 0.07251 0.37446 1.00000
  O7 O 0.92749 0.66013 0.37446 1.00000
  O8 O 0.33987 0.26736 0.37446 1.00000
Get direct link