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Cs2U(CuO3)2

Alexandria ALEX

Alex-ID: agm004570849 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2U(CuO3)2
Alex-ID
agm004570849
Elements
4
Sites
11
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.37
ų
Cell a
6.1121
Å
Cell b
6.1121
Å
Cell c
7.3167
Å
α angle
65.31
°
β angle
65.31
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2U(CuO3)2
Cs
2.00 · 18.2%
U
1.00 · 9.1%
Cu
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0971
eV/atom
Formation energy
-2.1654
eV/atom
Corrected total energy
-74.8893
eV
Raw total energy
-70.6756
eV

Electronic Structure

Indirect band gap
0.0078
eV
Direct band gap
0.0078
eV
DOS at Fermi level
6.9746
Total magnetisation
1.2007
μB

Additional Information

Prototype ID

AB2C2D6_26_spg166

Decomposition

Cs2UO4 CuO

Computed at

2022-06-24 12:35:36.352477

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: agm004570849).

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 agm004570849
data_agm004570849
_cell_length_a     6.11214
_cell_length_b     6.11214
_cell_length_c     7.31672
_cell_angle_alpha  65.31164
_cell_angle_beta   65.31164
_cell_angle_gamma  60.00000
_cell_volume       207.36761
_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 0.78633 0.78633 0.64100 1.00000
  Cs2 Cs 0.21367 0.21367 0.35900 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.39888 0.39888 0.80335 1.00000
  Cu2 Cu 0.60112 0.60112 0.19665 1.00000
  O1 O 0.77638 0.77638 0.19662 1.00000
  O2 O 0.25061 0.77638 0.19662 1.00000
  O3 O 0.77638 0.25061 0.19662 1.00000
  O4 O 0.22362 0.74939 0.80338 1.00000
  O5 O 0.74939 0.22362 0.80338 1.00000
  O6 O 0.22362 0.22362 0.80338 1.00000
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