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CsU(FeO3)2

Alexandria ALEX

Alex-ID: agm004976752 · Space group: C2/c (#15)

Basic Information

Formula
CsU(FeO3)2
Alex-ID
agm004976752
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
341.09
ų
Cell a
7.9834
Å
Cell b
6.6316
Å
Cell c
6.6316
Å
α angle
93.81
°
β angle
81.04
°
γ angle
81.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsU(FeO3)2
Cs
2.00 · 10.0%
U
2.00 · 10.0%
Fe
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1894
eV/atom
Formation energy
-2.4137
eV/atom
Corrected total energy
-165.9133
eV
Raw total energy
-146.5538
eV

Electronic Structure

Indirect band gap
0.2596
eV
Direct band gap
0.3736
eV
DOS at Fermi level
0.2865
Total magnetisation
13.9109
μB

Additional Information

Prototype ID

ABC2D6_1791_spg15

Decomposition

Fe3O4 Cs2U2O7 FeO

Computed at

2022-07-29 22:51:50.010103

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: agm004976752).

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 agm004976752
data_agm004976752
_cell_length_a     7.98344
_cell_length_b     6.63157
_cell_length_c     6.63157
_cell_angle_alpha  93.81229
_cell_angle_beta   81.03960
_cell_angle_gamma  81.03960
_cell_volume       341.09174
_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 0.25000 0.85562 0.14438 1.00000
  Cs2 Cs 0.75000 0.14438 0.85562 1.00000
  U1 U 0.25000 0.29377 0.70623 1.00000
  U2 U 0.75000 0.70623 0.29377 1.00000
  Fe1 Fe 0.43039 0.69582 0.64438 1.00000
  Fe2 Fe 0.06961 0.35562 0.30418 1.00000
  Fe3 Fe 0.56961 0.30418 0.35562 1.00000
  Fe4 Fe 0.93039 0.64438 0.69582 1.00000
  O1 O 0.34138 0.98676 0.70310 1.00000
  O2 O 0.15862 0.29690 0.01324 1.00000
  O3 O 0.65862 0.01324 0.29690 1.00000
  O4 O 0.84138 0.70310 0.98676 1.00000
  O5 O 0.50830 0.60574 0.31797 1.00000
  O6 O 0.99170 0.68203 0.39426 1.00000
  O7 O 0.49170 0.39426 0.68203 1.00000
  O8 O 0.00830 0.31797 0.60574 1.00000
  O9 O 0.18723 0.61984 0.72347 1.00000
  O10 O 0.31277 0.27653 0.38016 1.00000
  O11 O 0.81277 0.38016 0.27653 1.00000
  O12 O 0.68723 0.72347 0.61984 1.00000
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