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InAg(GeO3)2

Alexandria ALEX

Alex-ID: agm013201550 · Space group: C2/c (#15)

Basic Information

Formula
InAg(GeO3)2
Alex-ID
agm013201550
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
269.31
ų
Cell a
7.0540
Å
Cell b
7.0540
Å
Cell c
5.7111
Å
α angle
76.96
°
β angle
103.04
°
γ angle
95.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InAg(GeO3)2
In
2.00 · 10.0%
Ag
2.00 · 10.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.8023
eV/atom
Corrected total energy
-125.2555
eV
Raw total energy
-116.8280
eV

Electronic Structure

Indirect band gap
0.8826
eV
Direct band gap
0.8981
eV
DOS at Fermi level
-0.2503
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

InAgO2 GeO2

Computed at

2024-12-09 07:02:41

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: agm013201550).

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 agm013201550
data_agm013201550
_cell_length_a     7.05402
_cell_length_b     7.05402
_cell_length_c     5.71114
_cell_angle_alpha  76.95812
_cell_angle_beta   103.04188
_cell_angle_gamma  95.89843
_cell_volume       269.30766
_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
  In1 In 0.60468 0.60468 0.25000 1.00000
  In2 In 0.39532 0.39532 0.75000 1.00000
  Ag1 Ag 0.19850 0.19850 0.25000 1.00000
  Ag2 Ag 0.80150 0.80150 0.75000 1.00000
  Ge1 Ge 0.87923 0.29693 0.74057 1.00000
  Ge2 Ge 0.29693 0.87923 0.75943 1.00000
  Ge3 Ge 0.12077 0.70307 0.25943 1.00000
  Ge4 Ge 0.70307 0.12077 0.24057 1.00000
  O1 O 0.59891 0.88735 0.32457 1.00000
  O2 O 0.88735 0.59891 0.17543 1.00000
  O3 O 0.40109 0.11265 0.67543 1.00000
  O4 O 0.11265 0.40109 0.82457 1.00000
  O5 O 0.87836 0.16091 0.51034 1.00000
  O6 O 0.16091 0.87836 0.98966 1.00000
  O7 O 0.12164 0.83909 0.48966 1.00000
  O8 O 0.83909 0.12164 0.01034 1.00000
  O9 O 0.53895 0.31225 0.13822 1.00000
  O10 O 0.31225 0.53895 0.36178 1.00000
  O11 O 0.46105 0.68775 0.86178 1.00000
  O12 O 0.68775 0.46105 0.63822 1.00000
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