Navigation

HEAS Data Platform · Materials Science Database

CuAg2GeO4

Alexandria ALEX

Alex-ID: agm004785293 · Space group: I-4 (#82)

Basic Information

Formula
CuAg2GeO4
Alex-ID
agm004785293
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
113.50
ų
Cell a
5.0510
Å
Cell b
5.0696
Å
Cell c
5.6982
Å
α angle
116.46
°
β angle
116.28
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuAg2GeO4
Cu
1.00 · 12.5%
Ag
2.00 · 25.0%
Ge
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0920
eV/atom
Formation energy
-1.0444
eV/atom
Corrected total energy
-42.6679
eV
Raw total energy
-39.8587
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
6.2262
Total magnetisation
1.0713
μB

Additional Information

Prototype ID

ABC2D4_415_spg82

Decomposition

CuAgO2 Ag GeO2

Computed at

2022-07-18 17:36:44.555686

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: agm004785293).

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 agm004785293
data_agm004785293
_cell_length_a     5.05096
_cell_length_b     5.06962
_cell_length_c     5.69824
_cell_angle_alpha  116.45588
_cell_angle_beta   116.27926
_cell_angle_gamma  90.05582
_cell_volume       113.50327
_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 0.73555 0.73534 0.47215 1.00000
  Ag1 Ag 0.48556 0.98593 0.97165 1.00000
  Ag2 Ag 0.23488 0.23549 0.47026 1.00000
  Ge1 Ge 0.98615 0.48596 0.97186 1.00000
  O1 O 0.69969 0.60384 0.74010 1.00000
  O2 O 0.86796 0.43179 0.20424 1.00000
  O3 O 0.33695 0.77286 0.20449 1.00000
  O4 O 0.04031 0.13584 0.73936 1.00000
Get direct link