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Na2AgSe4

Alexandria ALEX

Alex-ID: agm096200375 · Space group: P1 (#1)

Basic Information

Formula
Na2AgSe4
Alex-ID
agm096200375
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
205.89
ų
Cell a
5.3508
Å
Cell b
5.0633
Å
Cell c
8.3062
Å
α angle
80.19
°
β angle
70.16
°
γ angle
78.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AgSe4
Na
2.00 · 28.6%
Ag
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-0.4461
eV/atom
Corrected total energy
-22.5742
eV
Raw total energy
-22.5742
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6962
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_307_spg12

Decomposition

NaAgSe NaSe2 Se

Computed at

2025-04-10 22:45:09

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: agm096200375).

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 agm096200375
data_agm096200375
_cell_length_a     5.35085
_cell_length_b     5.06332
_cell_length_c     8.30623
_cell_angle_alpha  80.19087
_cell_angle_beta   70.16225
_cell_angle_gamma  78.08712
_cell_volume       205.89368
_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 0.32425 0.82391 0.08224 1.00000
  Na2 Na 0.59161 0.24446 0.55936 1.00000
  Ag1 Ag 0.92331 0.46737 0.96631 1.00000
  Se1 Se 0.74275 0.65604 0.70530 1.00000
  Se2 Se 0.56758 0.20175 0.20495 1.00000
  Se3 Se 0.26148 0.77251 0.74385 1.00000
  Se4 Se 0.08902 0.33397 0.23799 1.00000
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