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CuAg2As2O7

Alexandria ALEX

Alex-ID: agm034298652 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
CuAg2As2O7
Alex-ID
agm034298652
Elements
4
Sites
24
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
365.18
ų
Cell a
8.7924
Å
Cell b
8.7924
Å
Cell c
8.6484
Å
α angle
63.78
°
β angle
63.78
°
γ angle
38.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg2As2O7
Cu
2.00 · 8.3%
Ag
4.00 · 16.7%
As
4.00 · 16.7%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2216
eV/atom
Corrected total energy
-137.0554
eV
Raw total energy
-127.2233
eV

Electronic Structure

Indirect band gap
0.2159
eV
Direct band gap
0.2172
eV
DOS at Fermi level
1.5414
Total magnetisation
2.0180
μB

Additional Information

Prototype ID

AB2C2D7_0_spg15

Decomposition

CuAg2As2O7

Computed at

2024-10-01 15:14:34.513217

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: agm034298652).

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 agm034298652
data_agm034298652
_cell_length_a     8.79236
_cell_length_b     8.79236
_cell_length_c     8.64844
_cell_angle_alpha  63.78158
_cell_angle_beta   63.78158
_cell_angle_gamma  38.16165
_cell_volume       365.18169
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.35672 0.10187 0.21841 1.00000
  Ag2 Ag 0.64328 0.89813 0.78159 1.00000
  Ag3 Ag 0.89813 0.64328 0.28159 1.00000
  Ag4 Ag 0.10187 0.35672 0.71841 1.00000
  As1 As 0.54473 0.24978 0.34857 1.00000
  As2 As 0.45527 0.75022 0.65143 1.00000
  As3 As 0.75022 0.45527 0.15143 1.00000
  As4 As 0.24978 0.54473 0.84857 1.00000
  O1 O 0.47385 0.52615 0.25000 1.00000
  O2 O 0.52615 0.47385 0.75000 1.00000
  O3 O 0.69856 0.10465 0.51749 1.00000
  O4 O 0.30144 0.89535 0.48251 1.00000
  O5 O 0.89535 0.30144 0.98251 1.00000
  O6 O 0.10465 0.69856 0.01749 1.00000
  O7 O 0.72638 0.07225 0.18739 1.00000
  O8 O 0.27362 0.92775 0.81261 1.00000
  O9 O 0.92775 0.27362 0.31261 1.00000
  O10 O 0.07225 0.72638 0.68739 1.00000
  O11 O 0.66093 0.72662 0.07585 1.00000
  O12 O 0.33907 0.27338 0.92415 1.00000
  O13 O 0.27338 0.33907 0.42415 1.00000
  O14 O 0.72662 0.66093 0.57585 1.00000
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