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NaAgSO5

Alexandria ALEX

Alex-ID: agm005276969 · Space group: P-1 (#2)

Basic Information

Formula
NaAgSO5
Alex-ID
agm005276969
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
273.06
ų
Cell a
5.4559
Å
Cell b
5.9624
Å
Cell c
8.8195
Å
α angle
97.52
°
β angle
106.08
°
γ angle
90.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAgSO5
Na
2.00 · 12.5%
Ag
2.00 · 12.5%
S
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2880
eV/atom
Formation energy
-1.3711
eV/atom
Corrected total energy
-88.1153
eV
Raw total energy
-79.7654
eV

Electronic Structure

Indirect band gap
0.0504
eV
Direct band gap
0.2107
eV
DOS at Fermi level
2.1507
Total magnetisation
3.9255
μB

Additional Information

Prototype ID

ABCD5_323_spg2

Decomposition

Ag2SO4 AgO5 Na2SO4 Ag3(SO4)2

Computed at

2023-05-07 11:12:15.785924

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: agm005276969).

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 agm005276969
data_agm005276969
_cell_length_a     5.45593
_cell_length_b     5.96242
_cell_length_c     8.81951
_cell_angle_alpha  97.51871
_cell_angle_beta   106.07624
_cell_angle_gamma  90.27090
_cell_volume       273.06081
_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 0.45203 0.19546 0.71400 1.00000
  Na2 Na 0.54797 0.80454 0.28600 1.00000
  Ag1 Ag 0.80177 0.74531 0.97287 1.00000
  Ag2 Ag 0.19823 0.25469 0.02713 1.00000
  S1 S 0.66608 0.27287 0.11633 1.00000
  S2 S 0.33392 0.72713 0.88367 1.00000
  O1 O 0.76678 0.49923 0.20974 1.00000
  O2 O 0.23322 0.50077 0.79026 1.00000
  O3 O 0.76700 0.08469 0.21065 1.00000
  O4 O 0.23300 0.91531 0.78935 1.00000
  O5 O 0.76969 0.24371 0.96759 1.00000
  O6 O 0.23031 0.75629 0.03241 1.00000
  O7 O 0.62008 0.82123 0.57929 1.00000
  O8 O 0.37992 0.17877 0.42071 1.00000
  O9 O 0.69735 0.66221 0.65976 1.00000
  O10 O 0.30265 0.33779 0.34024 1.00000
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