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Na2CuAg2(SO)2

Alexandria ALEX

Alex-ID: agm005502408 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Na2CuAg2(SO)2
Alex-ID
agm005502408
Elements
5
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.67
ų
Cell a
10.0229
Å
Cell b
10.0229
Å
Cell c
10.0229
Å
α angle
157.39
°
β angle
157.39
°
γ angle
32.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CuAg2(SO)2
Na
2.00 · 22.2%
Cu
1.00 · 11.1%
Ag
2.00 · 22.2%
S
2.00 · 22.2%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4752
eV/atom
Formation energy
-0.7741
eV/atom
Corrected total energy
-37.6383
eV
Raw total energy
-34.9068
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1087
Total magnetisation
0.6757
μB

Additional Information

Prototype ID

AB2C2D2E2_0_spg139

Decomposition

NaAg3S2 Na3(CuS)4 Na2SO4 Ag

Computed at

2023-03-19 14:29:23.135268

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: agm005502408).

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 agm005502408
data_agm005502408
_cell_length_a     10.02294
_cell_length_b     10.02294
_cell_length_c     10.02294
_cell_angle_alpha  157.39298
_cell_angle_beta   157.39298
_cell_angle_gamma  32.18569
_cell_volume       148.67038
_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 0.57645 0.57645 0.00000 1.00000
  Na2 Na 0.42355 0.42355 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.75000 0.25000 0.50000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  S1 S 0.83843 0.83843 0.00000 1.00000
  S2 S 0.16157 0.16157 0.00000 1.00000
  O1 O 0.50000 0.00000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.50000 1.00000
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