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CsHf2UO8

Alexandria ALEX

Alex-ID: agm004906239 · Space group: C2/m (#12)

Basic Information

Formula
CsHf2UO8
Alex-ID
agm004906239
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
230.16
ų
Cell a
5.6693
Å
Cell b
5.6693
Å
Cell c
8.1096
Å
α angle
73.69
°
β angle
73.69
°
γ angle
70.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsHf2UO8
Cs
1.00 · 8.3%
Hf
2.00 · 16.7%
U
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2308
eV/atom
Formation energy
-3.3222
eV/atom
Corrected total energy
-111.5834
eV
Raw total energy
-105.9651
eV

Electronic Structure

Indirect band gap
1.2082
eV
Direct band gap
1.3137
eV
DOS at Fermi level
-0.0028
Total magnetisation
1.0635
μB

Additional Information

Prototype ID

ABC2D8_449_spg2

Decomposition

Cs2U2O7 Cs2HfU3O12 CsO12 HfO2

Computed at

2023-01-06 07:37:28.840538

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: agm004906239).

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 agm004906239
data_agm004906239
_cell_length_a     5.66934
_cell_length_b     5.66932
_cell_length_c     8.10961
_cell_angle_alpha  73.69111
_cell_angle_beta   73.68919
_cell_angle_gamma  70.05309
_cell_volume       230.15784
_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 0.00000 0.00000 0.50000 1.00000
  Hf1 Hf 0.44705 0.44706 0.73509 1.00000
  Hf2 Hf 0.55295 0.55294 0.26491 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  O1 O 0.23161 0.75898 0.18517 1.00000
  O2 O 0.77014 0.77015 0.09414 1.00000
  O3 O 0.75898 0.23163 0.18517 1.00000
  O4 O 0.76839 0.24102 0.81483 1.00000
  O5 O 0.22986 0.22985 0.90586 1.00000
  O6 O 0.24102 0.76837 0.81483 1.00000
  O7 O 0.62198 0.62195 0.48009 1.00000
  O8 O 0.37802 0.37805 0.51991 1.00000
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