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NaAgAs

Alexandria ALEX

Alex-ID: agm005636619 · Space group: Pmma (#51)

Alexandria Database API

Basic Information

Formula
NaAgAs
Alex-ID
agm005636619
Elements
3
Sites
18
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
391.38
ų
Cell a
4.3913
Å
Cell b
7.1260
Å
Cell c
12.5073
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAgAs
Na
6.00 · 33.3%
Ag
6.00 · 33.3%
As
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0851
eV/atom
Formation energy
-0.1830
eV/atom
Corrected total energy
-56.2135
eV
Raw total energy
-56.2135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_337_spg51

Decomposition

Na2AgAs Na3As7 Ag

Computed at

2023-06-17 20:58:41.657161

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: agm005636619).

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 agm005636619
data_agm005636619
_cell_length_a     4.39129
_cell_length_b     7.12600
_cell_length_c     12.50732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.38336
_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 0.00000 0.24611 0.95887 1.00000
  Na2 Na 0.00000 0.75389 0.04113 1.00000
  Na3 Na 0.00000 0.24611 0.54113 1.00000
  Na4 Na 0.00000 0.75389 0.45887 1.00000
  Na5 Na 0.00000 0.12988 0.25000 1.00000
  Na6 Na 0.00000 0.87012 0.75000 1.00000
  Ag1 Ag 0.50000 0.42320 0.12824 1.00000
  Ag2 Ag 0.50000 0.57680 0.87176 1.00000
  Ag3 Ag 0.50000 0.42320 0.37176 1.00000
  Ag4 Ag 0.50000 0.57680 0.62824 1.00000
  Ag5 Ag 0.50000 0.78989 0.25000 1.00000
  Ag6 Ag 0.50000 0.21011 0.75000 1.00000
  As1 As 0.50000 0.05784 0.09130 1.00000
  As2 As 0.50000 0.94216 0.90870 1.00000
  As3 As 0.50000 0.05784 0.40870 1.00000
  As4 As 0.50000 0.94216 0.59130 1.00000
  As5 As 0.00000 0.55261 0.25000 1.00000
  As6 As 0.00000 0.44739 0.75000 1.00000
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