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BaAg4O7

Alexandria ALEX

Alex-ID: agm005235093 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
BaAg4O7
Alex-ID
agm005235093
Elements
3
Sites
24
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
450.21
ų
Cell a
6.6222
Å
Cell b
6.6222
Å
Cell c
11.8544
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAg4O7
Ba
2.00 · 8.3%
Ag
8.00 · 33.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.5571
eV/atom
Formation energy
-0.3963
eV/atom
Corrected total energy
-105.5827
eV
Raw total energy
-95.7506
eV

Electronic Structure

Indirect band gap
0.0139
eV
Direct band gap
0.0250
eV
DOS at Fermi level
14.9001
Total magnetisation
15.0025
μB

Additional Information

Prototype ID

AB4C7_52_spg186

Decomposition

AgO Ba(AgO2)2 BaO10

Computed at

2023-05-10 01:17:02.067253

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: agm005235093).

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 agm005235093
data_agm005235093
_cell_length_a     6.62222
_cell_length_b     6.62222
_cell_length_c     11.85439
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       450.21240
_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
  Ba1 Ba 0.66667 0.33333 0.46069 1.00000
  Ba2 Ba 0.33333 0.66667 0.96069 1.00000
  Ag1 Ag 0.81578 0.18422 0.18019 1.00000
  Ag2 Ag 0.63156 0.81578 0.68019 1.00000
  Ag3 Ag 0.18422 0.36844 0.68019 1.00000
  Ag4 Ag 0.81578 0.63156 0.18019 1.00000
  Ag5 Ag 0.36844 0.18422 0.18019 1.00000
  Ag6 Ag 0.18422 0.81578 0.68019 1.00000
  Ag7 Ag 0.00000 0.00000 0.41860 1.00000
  Ag8 Ag 0.00000 0.00000 0.91860 1.00000
  O1 O 0.84428 0.15572 0.01060 1.00000
  O2 O 0.68855 0.84428 0.51060 1.00000
  O3 O 0.15572 0.31145 0.51060 1.00000
  O4 O 0.84428 0.68855 0.01060 1.00000
  O5 O 0.31145 0.15572 0.01060 1.00000
  O6 O 0.15572 0.84428 0.51060 1.00000
  O7 O 0.00000 0.00000 0.73589 1.00000
  O8 O 0.00000 0.00000 0.23589 1.00000
  O9 O 0.51960 0.48040 0.28884 1.00000
  O10 O 0.03920 0.51960 0.78884 1.00000
  O11 O 0.48040 0.96080 0.78884 1.00000
  O12 O 0.51960 0.03920 0.28884 1.00000
  O13 O 0.48040 0.51960 0.78884 1.00000
  O14 O 0.96080 0.48040 0.28884 1.00000
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