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Na2Nb2Ag3

Alexandria ALEX

Alex-ID: agm009773430 · Space group: Cmcm (#63)

Basic Information

Formula
Na2Nb2Ag3
Alex-ID
agm009773430
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
309.77
ų
Cell a
8.1124
Å
Cell b
8.1124
Å
Cell c
13.8550
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Nb2Ag3
Na
4.00 · 28.6%
Nb
4.00 · 28.6%
Ag
6.00 · 42.9%

Energy & Stability

Energy above hull
0.4892
eV/atom
Formation energy
0.4330
eV/atom
Corrected total energy
-56.6003
eV
Raw total energy
-56.6003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
10.4469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_3361_spg12

Decomposition

Na Nb NaAg2

Computed at

2024-06-24 11:29:14.833483

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: agm009773430).

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 agm009773430
data_agm009773430
_cell_length_a     8.11237
_cell_length_b     8.11237
_cell_length_c     13.85498
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.13951
_cell_volume       309.76793
_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 0.16145 0.83855 0.56347 1.00000
  Na2 Na 0.83855 0.16145 0.43653 1.00000
  Na3 Na 0.83855 0.16145 0.06347 1.00000
  Na4 Na 0.16145 0.83855 0.93653 1.00000
  Nb1 Nb 0.62655 0.37345 0.25000 1.00000
  Nb2 Nb 0.37345 0.62655 0.75000 1.00000
  Nb3 Nb 0.45833 0.54167 0.25000 1.00000
  Nb4 Nb 0.54167 0.45833 0.75000 1.00000
  Ag1 Ag 0.71707 0.28293 0.75000 1.00000
  Ag2 Ag 0.28293 0.71707 0.25000 1.00000
  Ag3 Ag 0.03797 0.96203 0.09121 1.00000
  Ag4 Ag 0.96203 0.03797 0.90879 1.00000
  Ag5 Ag 0.96203 0.03797 0.59121 1.00000
  Ag6 Ag 0.03797 0.96203 0.40879 1.00000
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