Navigation

HEAS Data Platform · Materials Science Database

CsUAgO4

Alexandria ALEX

Alex-ID: agm005049892 · Space group: P2_1/m (#11)

Basic Information

Formula
CsUAgO4
Alex-ID
agm005049892
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
281.21
ų
Cell a
6.4641
Å
Cell b
5.9457
Å
Cell c
7.4482
Å
α angle
90.00
°
β angle
100.77
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsUAgO4
Cs
2.00 · 14.3%
U
2.00 · 14.3%
Ag
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2078
eV/atom
Formation energy
-2.4468
eV/atom
Corrected total energy
-103.9124
eV
Raw total energy
-98.2941
eV

Electronic Structure

Indirect band gap
0.8807
eV
Direct band gap
1.0935
eV
DOS at Fermi level
-0.1009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_708_spg11

Decomposition

Cs2U2O7 Ag2O

Computed at

2022-07-15 20:13:45.660135

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: agm005049892).

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 agm005049892
data_agm005049892
_cell_length_a     6.46405
_cell_length_b     5.94572
_cell_length_c     7.44819
_cell_angle_alpha  90.00000
_cell_angle_beta   100.77336
_cell_angle_gamma  90.00000
_cell_volume       281.21407
_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 0.79630 0.75000 0.92916 1.00000
  Cs2 Cs 0.20370 0.25000 0.07084 1.00000
  U1 U 0.15362 0.75000 0.47435 1.00000
  U2 U 0.84638 0.25000 0.52565 1.00000
  Ag1 Ag 0.62435 0.75000 0.36738 1.00000
  Ag2 Ag 0.37565 0.25000 0.63262 1.00000
  O1 O 0.08951 0.49638 0.66691 1.00000
  O2 O 0.91049 0.99638 0.33309 1.00000
  O3 O 0.91049 0.50362 0.33309 1.00000
  O4 O 0.08951 0.00362 0.66691 1.00000
  O5 O 0.26385 0.75000 0.24218 1.00000
  O6 O 0.73615 0.25000 0.75782 1.00000
  O7 O 0.45359 0.75000 0.60663 1.00000
  O8 O 0.54641 0.25000 0.39337 1.00000
Get direct link