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UAgO3

Alexandria ALEX

Alex-ID: agm002170697 · Space group: R-3c (#167)

Basic Information

Formula
UAgO3
Alex-ID
agm002170697
Elements
3
Sites
10
Space group
R-3c (#167)
Crystal system
trigonal
Volume
147.27
ų
Cell a
6.0419
Å
Cell b
6.0419
Å
Cell c
6.0419
Å
α angle
57.58
°
β angle
57.58
°
γ angle
57.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAgO3
U
2.00 · 20.0%
O
6.00 · 60.0%
Ag
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1951
eV/atom
Formation energy
-2.7044
eV/atom
Corrected total energy
-85.0717
eV
Raw total energy
-80.8580
eV

Electronic Structure

Indirect band gap
0.4015
eV
Direct band gap
0.4039
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

UO3 Ag

Computed at

2018-06-07 21:54:27

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: agm002170697).

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 agm002170697
data_agm002170697
_cell_length_a     6.04188
_cell_length_b     6.04188
_cell_length_c     6.04188
_cell_angle_alpha  57.57649
_cell_angle_beta   57.57649
_cell_angle_gamma  57.57645
_cell_volume       147.26604
_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
  U1 U 0.29633 0.29633 0.29633 1.00000
  U2 U 0.79633 0.79633 0.79633 1.00000
  O1 O 0.14250 0.95013 0.54632 1.00000
  O2 O 0.45013 0.64250 0.04632 1.00000
  O3 O 0.04632 0.45013 0.64250 1.00000
  O4 O 0.95013 0.54632 0.14250 1.00000
  O5 O 0.54632 0.14250 0.95013 1.00000
  O6 O 0.64250 0.04632 0.45013 1.00000
  Ag1 Ag 0.04643 0.04643 0.04643 1.00000
  Ag2 Ag 0.54643 0.54643 0.54643 1.00000
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