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NaAg3Se2

Alexandria ALEX

Alex-ID: agm071068581 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
NaAg3Se2
Alex-ID
agm071068581
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,603.29
ų
Cell a
11.7041
Å
Cell b
11.7041
Å
Cell c
11.7041
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAg3Se2
Na
4.00 · 16.7%
Ag
12.00 · 50.0%
Se
8.00 · 33.3%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
-0.1979
eV/atom
Corrected total energy
-72.1659
eV
Raw total energy
-72.1659
eV

Electronic Structure

Indirect band gap
2.4658
eV
Direct band gap
2.4901
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5990_spg212

Decomposition

NaAgSe Ag2Se

Computed at

2024-08-07 03:36:52.093667

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: agm071068581).

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 agm071068581
data_agm071068581
_cell_length_a     11.70408
_cell_length_b     11.70408
_cell_length_c     11.70408
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1603.28752
_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 0.62500 0.62500 0.62500 1.00000
  Na2 Na 0.87500 0.37500 0.12500 1.00000
  Na3 Na 0.37500 0.12500 0.87500 1.00000
  Na4 Na 0.12500 0.87500 0.37500 1.00000
  Ag1 Ag 0.62500 0.10392 0.14608 1.00000
  Ag2 Ag 0.87500 0.89608 0.64608 1.00000
  Ag3 Ag 0.37500 0.60392 0.35392 1.00000
  Ag4 Ag 0.12500 0.39608 0.85392 1.00000
  Ag5 Ag 0.14608 0.62500 0.10392 1.00000
  Ag6 Ag 0.64608 0.87500 0.89608 1.00000
  Ag7 Ag 0.35392 0.37500 0.60392 1.00000
  Ag8 Ag 0.85392 0.12500 0.39608 1.00000
  Ag9 Ag 0.10392 0.14608 0.62500 1.00000
  Ag10 Ag 0.89608 0.64608 0.87500 1.00000
  Ag11 Ag 0.60392 0.35392 0.37500 1.00000
  Ag12 Ag 0.39608 0.85392 0.12500 1.00000
  Se1 Se 0.49007 0.49007 0.49007 1.00000
  Se2 Se 0.00993 0.50993 0.99007 1.00000
  Se3 Se 0.50993 0.99007 0.00993 1.00000
  Se4 Se 0.99007 0.00993 0.50993 1.00000
  Se5 Se 0.74007 0.24007 0.25993 1.00000
  Se6 Se 0.75993 0.75993 0.75993 1.00000
  Se7 Se 0.24007 0.25993 0.74007 1.00000
  Se8 Se 0.25993 0.74007 0.24007 1.00000
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