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CdAgAsO4

Alexandria ALEX

Alex-ID: agm078441007 · Space group: Fdd2 (#43)

Alexandria Database API

Basic Information

Formula
CdAgAsO4
Alex-ID
agm078441007
Elements
4
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
201.89
ų
Cell a
8.1714
Å
Cell b
7.0080
Å
Cell c
6.0505
Å
α angle
77.09
°
β angle
56.71
°
γ angle
46.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAgAsO4
Cd
2.00 · 14.3%
Ag
2.00 · 14.3%
As
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4033
eV/atom
Corrected total energy
-76.1608
eV
Raw total energy
-70.5425
eV

Electronic Structure

Indirect band gap
0.2783
eV
Direct band gap
0.4353
eV
DOS at Fermi level
2.1562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_17_spg43

Decomposition

CdAgAsO4

Computed at

2025-01-09 20:40:00

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: agm078441007).

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 agm078441007
data_agm078441007
_cell_length_a     8.17141
_cell_length_b     7.00798
_cell_length_c     6.05051
_cell_angle_alpha  77.08879
_cell_angle_beta   56.71381
_cell_angle_gamma  46.19740
_cell_volume       201.89103
_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
  Cd1 Cd 0.23698 0.76302 0.23698 1.00000
  Cd2 Cd 0.48698 0.01302 0.48698 1.00000
  Ag1 Ag 0.60434 0.39566 0.60434 1.00000
  Ag2 Ag 0.85434 0.64566 0.85434 1.00000
  As1 As 0.92676 0.07324 0.92676 1.00000
  As2 As 0.17676 0.32324 0.17676 1.00000
  O1 O 0.71659 0.41861 0.94432 1.00000
  O2 O 0.94432 0.92048 0.71659 1.00000
  O3 O 0.24080 0.42749 0.32962 1.00000
  O4 O 0.32962 0.00208 0.24080 1.00000
  O5 O 0.32952 0.30568 0.83139 1.00000
  O6 O 0.83139 0.53341 0.32952 1.00000
  O7 O 0.82251 0.00920 0.24792 1.00000
  O8 O 0.24792 0.92038 0.82251 1.00000
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