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Na2AgAs

Alexandria ALEX

Alex-ID: agm002863293 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Na2AgAs
Alex-ID
agm002863293
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
309.58
ų
Cell a
11.2031
Å
Cell b
11.2031
Å
Cell c
8.2969
Å
α angle
47.54
°
β angle
47.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2AgAs
Na
4.00 · 50.0%
As
2.00 · 25.0%
Ag
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2090
eV/atom
Formation energy
-0.1721
eV/atom
Corrected total energy
-21.6544
eV
Raw total energy
-21.6544
eV

Electronic Structure

Indirect band gap
0.1623
eV
Direct band gap
1.1706
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Na2AgAs

Computed at

2017-01-01 15:40:42

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: agm002863293).

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 agm002863293
data_agm002863293
_cell_length_a     11.20314
_cell_length_b     11.20314
_cell_length_c     8.29693
_cell_angle_alpha  47.53517
_cell_angle_beta   47.53517
_cell_angle_gamma  90.00000
_cell_volume       309.57847
_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 0.37817 0.12500 0.25000 1.00000
  Na2 Na 0.37183 0.62500 0.25000 1.00000
  Na3 Na 0.37500 0.62183 0.75000 1.00000
  Na4 Na 0.87500 0.62817 0.75000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
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