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Cs3HfO4

Alexandria ALEX

Alex-ID: agm002298014 · Space group: C2 (#5)

Basic Information

Formula
Cs3HfO4
Alex-ID
agm002298014
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
228.53
ų
Cell a
7.0930
Å
Cell b
6.8065
Å
Cell c
6.8065
Å
α angle
64.01
°
β angle
57.50
°
γ angle
57.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3HfO4
Cs
3.00 · 37.5%
Hf
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1532
eV/atom
Formation energy
-2.3215
eV/atom
Corrected total energy
-50.9272
eV
Raw total energy
-48.1180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
10.0229
Total magnetisation
1.0178
μB

Additional Information

Prototype ID

AB3C4_9_spg5

Decomposition

Cs4HfO4 Cs2O3 Cs2HfO3

Computed at

2019-01-01 12:07:27

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: agm002298014).

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 agm002298014
data_agm002298014
_cell_length_a     7.09300
_cell_length_b     6.80650
_cell_length_c     6.80650
_cell_angle_alpha  64.00572
_cell_angle_beta   57.50309
_cell_angle_gamma  57.50309
_cell_volume       228.52728
_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 0.75839 0.71633 0.78157 1.00000
  Cs2 Cs 0.00000 0.92425 0.07575 1.00000
  Cs3 Cs 0.24161 0.21843 0.28367 1.00000
  Hf1 Hf 0.50000 0.49620 0.50380 1.00000
  O1 O 0.23049 0.50352 0.82075 1.00000
  O2 O 0.76951 0.17925 0.49648 1.00000
  O3 O 0.37126 0.58168 0.27066 1.00000
  O4 O 0.62874 0.72934 0.41832 1.00000
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