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NaAg2SbSe4

Alexandria ALEX

Alex-ID: agm004774155 · Space group: I-4 (#82)

Basic Information

Formula
NaAg2SbSe4
Alex-ID
agm004774155
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
239.49
ų
Cell a
6.1380
Å
Cell b
6.1382
Å
Cell c
7.6968
Å
α angle
113.50
°
β angle
113.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAg2SbSe4
Na
1.00 · 12.5%
Ag
2.00 · 25.0%
Sb
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0580
eV/atom
Formation energy
-0.2956
eV/atom
Corrected total energy
-27.4709
eV
Raw total energy
-27.4709
eV

Electronic Structure

Indirect band gap
0.2085
eV
Direct band gap
0.2085
eV
DOS at Fermi level
1.7224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_409_spg121

Decomposition

AgSe2 Ag2Se NaSbSe2

Computed at

2023-01-26 22:43:33.143766

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: agm004774155).

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 agm004774155
data_agm004774155
_cell_length_a     6.13805
_cell_length_b     6.13823
_cell_length_c     7.69680
_cell_angle_alpha  113.49843
_cell_angle_beta   113.50050
_cell_angle_gamma  90.00046
_cell_volume       239.48519
_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 0.98585 0.48579 0.97176 1.00000
  Ag1 Ag 0.48589 0.98598 0.97175 1.00000
  Ag2 Ag 0.23588 0.23585 0.47170 1.00000
  Sb1 Sb 0.73586 0.73587 0.47178 1.00000
  Se1 Se 0.59879 0.62657 0.70478 1.00000
  Se2 Se 0.84523 0.36585 0.23883 1.00000
  Se3 Se 0.39361 0.87299 0.23878 1.00000
  Se4 Se 0.10592 0.07815 0.70471 1.00000
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