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NaAg(SbO3)2

Alexandria ALEX

Alex-ID: agm017266110 · Space group: P-1 (#2)

Basic Information

Formula
NaAg(SbO3)2
Alex-ID
agm017266110
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
282.10
ų
Cell a
5.3954
Å
Cell b
6.2521
Å
Cell c
8.6035
Å
α angle
76.64
°
β angle
88.61
°
γ angle
87.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAg(SbO3)2
Na
2.00 · 10.0%
Ag
2.00 · 10.0%
Sb
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-1.7452
eV/atom
Corrected total energy
-119.2321
eV
Raw total energy
-110.8046
eV

Electronic Structure

Indirect band gap
0.6374
eV
Direct band gap
0.6374
eV
DOS at Fermi level
-0.2321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2975_spg2

Decomposition

AgSbO3 NaSbO3

Computed at

2025-03-22 09:38:46

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: agm017266110).

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 agm017266110
data_agm017266110
_cell_length_a     5.39543
_cell_length_b     6.25210
_cell_length_c     8.60345
_cell_angle_alpha  76.64162
_cell_angle_beta   88.60954
_cell_angle_gamma  87.68924
_cell_volume       282.10285
_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
  Na1 Na 0.00994 0.72553 0.36486 1.00000
  Na2 Na 0.99006 0.27447 0.63514 1.00000
  Ag1 Ag 0.51649 0.21039 0.88184 1.00000
  Ag2 Ag 0.48351 0.78961 0.11816 1.00000
  Sb1 Sb 0.50638 0.17683 0.34089 1.00000
  Sb2 Sb 0.99478 0.67170 0.83489 1.00000
  Sb3 Sb 0.49362 0.82317 0.65911 1.00000
  Sb4 Sb 0.00522 0.32830 0.16511 1.00000
  O1 O 0.21380 0.05163 0.24734 1.00000
  O2 O 0.29856 0.83407 0.86284 1.00000
  O3 O 0.78620 0.94837 0.75266 1.00000
  O4 O 0.70144 0.16593 0.13716 1.00000
  O5 O 0.37162 0.13750 0.56485 1.00000
  O6 O 0.12024 0.35935 0.93479 1.00000
  O7 O 0.62838 0.86250 0.43515 1.00000
  O8 O 0.87976 0.64065 0.06521 1.00000
  O9 O 0.29633 0.45534 0.25716 1.00000
  O10 O 0.18692 0.66243 0.62802 1.00000
  O11 O 0.70367 0.54466 0.74284 1.00000
  O12 O 0.81308 0.33757 0.37198 1.00000
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