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NaAgSe5

Alexandria ALEX

Alex-ID: agm005756497 · Space group: C2/c (#15)

Basic Information

Formula
NaAgSe5
Alex-ID
agm005756497
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
357.38
ų
Cell a
6.0522
Å
Cell b
6.0522
Å
Cell c
11.7443
Å
α angle
73.73
°
β angle
73.73
°
γ angle
61.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAgSe5
Na
2.00 · 14.3%
Ag
2.00 · 14.3%
Se
10.00 · 71.4%

Energy & Stability

Energy above hull
0.1220
eV/atom
Formation energy
-0.1443
eV/atom
Corrected total energy
-45.2667
eV
Raw total energy
-45.2667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0453
eV
DOS at Fermi level
6.1682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_385_spg15

Decomposition

NaAgSe Se

Computed at

2023-07-14 14:28:23.442556

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: agm005756497).

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 agm005756497
data_agm005756497
_cell_length_a     6.05216
_cell_length_b     6.05216
_cell_length_c     11.74429
_cell_angle_alpha  73.72514
_cell_angle_beta   73.72514
_cell_angle_gamma  61.49985
_cell_volume       357.38248
_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 0.52519 0.47481 0.75000 1.00000
  Na2 Na 0.47481 0.52519 0.25000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.18250 0.34959 0.66164 1.00000
  Se2 Se 0.48515 0.78309 0.50499 1.00000
  Se3 Se 0.34959 0.18250 0.16164 1.00000
  Se4 Se 0.99309 0.00691 0.75000 1.00000
  Se5 Se 0.21691 0.51485 0.99501 1.00000
  Se6 Se 0.78309 0.48515 0.00499 1.00000
  Se7 Se 0.00691 0.99309 0.25000 1.00000
  Se8 Se 0.65041 0.81750 0.83836 1.00000
  Se9 Se 0.51485 0.21691 0.49501 1.00000
  Se10 Se 0.81750 0.65041 0.33836 1.00000
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