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Cr(AgO2)3

Alexandria ALEX

Alex-ID: agm005998933 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cr(AgO2)3
Alex-ID
agm005998933
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
287.49
ų
Cell a
5.7403
Å
Cell b
7.1615
Å
Cell c
7.1615
Å
α angle
102.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(AgO2)3
Cr
2.00 · 10.0%
Ag
6.00 · 30.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0769
eV/atom
Formation energy
-0.8641
eV/atom
Corrected total energy
-113.1341
eV
Raw total energy
-100.6806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_412_spg36

Decomposition

CrAgO2 AgO AgO5

Computed at

2023-10-12 06:48:15

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: agm005998933).

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 agm005998933
data_agm005998933
_cell_length_a     5.74031
_cell_length_b     7.16148
_cell_length_c     7.16147
_cell_angle_alpha  102.44105
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       287.48874
_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
  Cr1 Cr 0.99276 0.16397 0.83603 1.00000
  Cr2 Cr 0.49276 0.83603 0.16397 1.00000
  Ag1 Ag 0.49284 0.91917 0.67006 1.00000
  Ag2 Ag 0.99284 0.67006 0.91917 1.00000
  Ag3 Ag 0.51222 0.47180 0.52820 1.00000
  Ag4 Ag 0.01222 0.52820 0.47180 1.00000
  Ag5 Ag 0.99284 0.08083 0.32994 1.00000
  Ag6 Ag 0.49284 0.32994 0.08083 1.00000
  O1 O 0.25932 0.65246 0.66989 1.00000
  O2 O 0.75932 0.66989 0.65246 1.00000
  O3 O 0.13642 0.36539 0.93989 1.00000
  O4 O 0.63642 0.93989 0.36539 1.00000
  O5 O 0.98568 0.01522 0.98478 1.00000
  O6 O 0.71754 0.21564 0.78436 1.00000
  O7 O 0.21754 0.78436 0.21564 1.00000
  O8 O 0.48568 0.98478 0.01522 1.00000
  O9 O 0.13642 0.06011 0.63461 1.00000
  O10 O 0.63642 0.63461 0.06011 1.00000
  O11 O 0.25932 0.33011 0.34754 1.00000
  O12 O 0.75932 0.34754 0.33011 1.00000
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