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Na2SrAg2

Alexandria ALEX

Alex-ID: agm003404012 · Space group: Imma (#74)

Basic Information

Formula
Na2SrAg2
Alex-ID
agm003404012
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
296.78
ų
Cell a
4.7832
Å
Cell b
4.4040
Å
Cell c
14.4584
Å
α angle
98.76
°
β angle
99.52
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SrAg2
Na
4.00 · 40.0%
Sr
2.00 · 20.0%
Ag
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.1265
eV/atom
Corrected total energy
-21.3256
eV
Raw total energy
-21.3256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0400
eV
DOS at Fermi level
4.7493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1354_spg74

Decomposition

SrAg2 Na

Computed at

2022-02-11 05:25:54.785925

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: agm003404012).

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 agm003404012
data_agm003404012
_cell_length_a     4.78323
_cell_length_b     4.40404
_cell_length_c     14.45844
_cell_angle_alpha  98.76024
_cell_angle_beta   99.52123
_cell_angle_gamma  90.00000
_cell_volume       296.77613
_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 0.55222 0.30222 0.10443 1.00000
  Na2 Na 0.94333 0.19333 0.88667 1.00000
  Na3 Na 0.44778 0.69778 0.89557 1.00000
  Na4 Na 0.05667 0.80667 0.11333 1.00000
  Sr1 Sr 0.81949 0.56949 0.63897 1.00000
  Sr2 Sr 0.18051 0.43051 0.36103 1.00000
  Ag1 Ag 0.72514 0.97514 0.45028 1.00000
  Ag2 Ag 0.27486 0.02486 0.54972 1.00000
  Ag3 Ag 0.37244 0.12244 0.74489 1.00000
  Ag4 Ag 0.62756 0.87756 0.25511 1.00000
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