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Rb2HfO3F5

Alexandria ALEX

Alex-ID: agm020033450 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Rb2HfO3F5
Alex-ID
agm020033450
Elements
4
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
439.98
ų
Cell a
6.6132
Å
Cell b
6.6132
Å
Cell c
10.0631
Å
α angle
90.81
°
β angle
89.19
°
γ angle
90.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2HfO3F5
Rb
4.00 · 18.2%
Hf
2.00 · 9.1%
O
6.00 · 27.3%
F
10.00 · 45.5%

Energy & Stability

Energy above hull
0.0353
eV/atom
Formation energy
-2.9708
eV/atom
Corrected total energy
-133.0905
eV
Raw total energy
-128.8768
eV

Electronic Structure

Indirect band gap
0.8139
eV
Direct band gap
0.8409
eV
DOS at Fermi level
-0.2419
Total magnetisation
2.0586
μB

Additional Information

Prototype ID

AB2C3D5_4_spg5

Decomposition

RbO4 RbO12 Rb2HfF6 HfO2

Computed at

2024-12-23 02:32:47

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: agm020033450).

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 agm020033450
data_agm020033450
_cell_length_a     6.61322
_cell_length_b     6.61322
_cell_length_c     10.06307
_cell_angle_alpha  90.81280
_cell_angle_beta   89.18720
_cell_angle_gamma  90.75661
_cell_volume       439.97960
_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 0.75598 0.24402 0.21997 1.00000
  Rb2 Rb 0.24402 0.75598 0.78003 1.00000
  Rb3 Rb 0.24606 0.24606 0.50000 1.00000
  Rb4 Rb 0.75394 0.75394 0.50000 1.00000
  Hf1 Hf 0.25310 0.74690 0.28764 1.00000
  Hf2 Hf 0.74690 0.25310 0.71236 1.00000
  O1 O 0.33469 0.81102 0.07805 1.00000
  O2 O 0.81102 0.33469 0.92195 1.00000
  O3 O 0.18898 0.66531 0.07805 1.00000
  O4 O 0.66531 0.18898 0.92195 1.00000
  O5 O 0.43359 0.43359 0.00000 1.00000
  O6 O 0.56641 0.56641 0.00000 1.00000
  F1 F 0.46590 0.53410 0.30427 1.00000
  F2 F 0.53410 0.46590 0.69573 1.00000
  F3 F 0.04007 0.95993 0.28197 1.00000
  F4 F 0.95993 0.04007 0.71803 1.00000
  F5 F 0.23203 0.76797 0.48796 1.00000
  F6 F 0.76797 0.23203 0.51204 1.00000
  F7 F 0.46995 0.96336 0.31819 1.00000
  F8 F 0.96336 0.46995 0.68181 1.00000
  F9 F 0.03664 0.53005 0.31819 1.00000
  F10 F 0.53005 0.03664 0.68181 1.00000
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