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KTa2Ag2O7

Alexandria ALEX

Alex-ID: agm004588366 · Space group: Imm2 (#44)

Basic Information

Formula
KTa2Ag2O7
Alex-ID
agm004588366
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
169.71
ų
Cell a
3.9342
Å
Cell b
4.3283
Å
Cell c
10.3865
Å
α angle
102.03
°
β angle
100.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTa2Ag2O7
K
1.00 · 8.3%
Ta
2.00 · 16.7%
Ag
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
-2.2815
eV/atom
Corrected total energy
-92.5950
eV
Raw total energy
-87.6790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.5624
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB2C2D7_10_spg44

Decomposition

K3Ta7O19 KTaO3 Ag2O AgO

Computed at

2022-06-26 02:05:06.939226

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: agm004588366).

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 agm004588366
data_agm004588366
_cell_length_a     3.93424
_cell_length_b     4.32831
_cell_length_c     10.38646
_cell_angle_alpha  102.02644
_cell_angle_beta   100.91736
_cell_angle_gamma  90.00000
_cell_volume       169.71105
_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
  K1 K 0.00000 0.02836 0.00000 1.00000
  Ta1 Ta 0.40008 0.44363 0.80015 1.00000
  Ta2 Ta 0.59992 0.64348 0.19985 1.00000
  Ag1 Ag 0.27969 0.77170 0.55938 1.00000
  Ag2 Ag 0.72031 0.21232 0.44062 1.00000
  O1 O 0.40053 0.87853 0.80107 1.00000
  O2 O 0.70120 0.68845 0.40241 1.00000
  O3 O 0.09850 0.58684 0.19701 1.00000
  O4 O 0.59947 0.07746 0.19893 1.00000
  O5 O 0.29880 0.28604 0.59759 1.00000
  O6 O 0.90150 0.38983 0.80299 1.00000
  O7 O 0.50000 0.49306 1.00000 1.00000
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