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Ba2AgBO4

Alexandria ALEX

Alex-ID: agm004767862 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Ba2AgBO4
Alex-ID
agm004767862
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
288.06
ų
Cell a
5.4382
Å
Cell b
5.7369
Å
Cell c
10.8325
Å
α angle
83.17
°
β angle
75.46
°
γ angle
61.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2AgBO4
Ba
4.00 · 25.0%
Ag
2.00 · 12.5%
B
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4689
eV/atom
Formation energy
-2.1360
eV/atom
Corrected total energy
-100.5904
eV
Raw total energy
-94.9720
eV

Electronic Structure

Indirect band gap
1.6370
eV
Direct band gap
2.1285
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_378_spg70

Decomposition

Ba(AgO2)2 Ba2AgO3 Ba3(BO3)2 Ag

Computed at

2023-01-21 17:36:08.108043

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: agm004767862).

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 agm004767862
data_agm004767862
_cell_length_a     5.43823
_cell_length_b     5.73689
_cell_length_c     10.83251
_cell_angle_alpha  83.16715
_cell_angle_beta   75.46245
_cell_angle_gamma  61.70768
_cell_volume       288.05836
_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 0.18623 1.00000 0.62754 1.00000
  Ba2 Ba 0.81377 0.00000 0.37246 1.00000
  Ba3 Ba 0.56377 0.50000 0.87246 1.00000
  Ba4 Ba 0.93623 0.50000 0.12754 1.00000
  Ag1 Ag 0.75000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  B1 B 0.25000 0.50000 0.50000 1.00000
  B2 B 0.50000 0.00000 0.00000 1.00000
  O1 O 0.39402 0.81596 0.07974 1.00000
  O2 O 0.28973 0.18404 0.92026 1.00000
  O3 O 0.79002 0.81596 0.92026 1.00000
  O4 O 0.52623 0.18404 0.07974 1.00000
  O5 O 0.35598 0.68404 0.42026 1.00000
  O6 O 0.46027 0.31596 0.57974 1.00000
  O7 O 0.95998 0.68404 0.57974 1.00000
  O8 O 0.22377 0.31596 0.42026 1.00000
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