Navigation

HEAS Data Platform · Materials Science Database

Cs5Hf2O6

Alexandria ALEX

Alex-ID: agm005672871 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Cs5Hf2O6
Alex-ID
agm005672871
Elements
3
Sites
26
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
794.06
ų
Cell a
7.3082
Å
Cell b
7.3082
Å
Cell c
15.7585
Å
α angle
87.38
°
β angle
87.38
°
γ angle
70.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Hf2O6
Cs
10.00 · 38.5%
Hf
4.00 · 15.4%
O
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1461
eV/atom
Formation energy
-2.4782
eV/atom
Corrected total energy
-172.3100
eV
Raw total energy
-163.8825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
4.4929
Total magnetisation
0.6755
μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

Cs2HfO3 Cs

Computed at

2023-06-20 11:34:14.459904

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: agm005672871).

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 agm005672871
data_agm005672871
_cell_length_a     7.30820
_cell_length_b     7.30820
_cell_length_c     15.75848
_cell_angle_alpha  87.38289
_cell_angle_beta   87.38289
_cell_angle_gamma  70.89785
_cell_volume       794.06194
_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
  Cs1 Cs 0.69960 0.21024 0.97073 1.00000
  Cs2 Cs 0.78976 0.30040 0.52927 1.00000
  Cs3 Cs 0.30040 0.78976 0.02927 1.00000
  Cs4 Cs 0.21024 0.69960 0.47073 1.00000
  Cs5 Cs 0.84514 0.85226 0.69809 1.00000
  Cs6 Cs 0.14774 0.15486 0.80191 1.00000
  Cs7 Cs 0.15486 0.14774 0.30191 1.00000
  Cs8 Cs 0.85226 0.84514 0.19809 1.00000
  Cs9 Cs 0.45360 0.54640 0.75000 1.00000
  Cs10 Cs 0.54640 0.45360 0.25000 1.00000
  Hf1 Hf 0.37258 0.08338 0.57840 1.00000
  Hf2 Hf 0.91662 0.62742 0.92160 1.00000
  Hf3 Hf 0.62742 0.91662 0.42160 1.00000
  Hf4 Hf 0.08338 0.37258 0.07840 1.00000
  O1 O 0.13879 0.02630 0.61228 1.00000
  O2 O 0.97370 0.86121 0.88772 1.00000
  O3 O 0.86121 0.97370 0.38772 1.00000
  O4 O 0.02630 0.13879 0.11228 1.00000
  O5 O 0.47547 0.19494 0.66583 1.00000
  O6 O 0.80506 0.52453 0.83417 1.00000
  O7 O 0.52453 0.80506 0.33417 1.00000
  O8 O 0.19494 0.47547 0.16583 1.00000
  O9 O 0.58082 0.83115 0.54537 1.00000
  O10 O 0.16885 0.41918 0.95463 1.00000
  O11 O 0.41918 0.16885 0.45463 1.00000
  O12 O 0.83115 0.58082 0.04537 1.00000
Get direct link