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CrCd2(AgO3)2

Alexandria ALEX

Alex-ID: agm004580919 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CrCd2(AgO3)2
Alex-ID
agm004580919
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.32
ų
Cell a
5.5138
Å
Cell b
5.5138
Å
Cell c
6.2384
Å
α angle
105.65
°
β angle
105.65
°
γ angle
114.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCd2(AgO3)2
Cr
1.00 · 9.1%
Cd
2.00 · 18.2%
Ag
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2209
eV/atom
Formation energy
-1.0246
eV/atom
Corrected total energy
-58.1924
eV
Raw total energy
-51.9656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
6.2069
Total magnetisation
0.6601
μB

Additional Information

Prototype ID

AB2C2D6_442_spg12

Decomposition

CrCdO4 CrAgO2 CdO AgO

Computed at

2022-06-24 11:46:36.229239

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: agm004580919).

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 agm004580919
data_agm004580919
_cell_length_a     5.51376
_cell_length_b     5.51376
_cell_length_c     6.23842
_cell_angle_alpha  105.64655
_cell_angle_beta   105.64655
_cell_angle_gamma  114.64980
_cell_volume       149.32444
_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 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.34380 0.65620 0.50000 1.00000
  Cd2 Cd 0.65620 0.34380 0.50000 1.00000
  Ag1 Ag 0.80700 0.19300 0.00000 1.00000
  Ag2 Ag 0.19300 0.80700 0.00000 1.00000
  O1 O 0.85858 0.85858 0.73706 1.00000
  O2 O 0.11307 0.40610 0.68906 1.00000
  O3 O 0.14142 0.14142 0.26294 1.00000
  O4 O 0.40610 0.11307 0.68906 1.00000
  O5 O 0.88693 0.59390 0.31094 1.00000
  O6 O 0.59390 0.88693 0.31094 1.00000
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