Navigation

HEAS Data Platform · Materials Science Database

Na2SrAs2O7

Alexandria ALEX

Alex-ID: agm004589587 · Space group: R32 (#155)

Basic Information

Formula
Na2SrAs2O7
Alex-ID
agm004589587
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
219.53
ų
Cell a
5.7702
Å
Cell b
5.7702
Å
Cell c
8.3104
Å
α angle
69.69
°
β angle
69.69
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2SrAs2O7
Na
2.00 · 16.7%
Sr
1.00 · 8.3%
As
2.00 · 16.7%
O
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-2.1803
eV/atom
Corrected total energy
-74.4971
eV
Raw total energy
-69.5811
eV

Electronic Structure

Indirect band gap
3.2220
eV
Direct band gap
3.2901
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_6_spg155

Decomposition

Na4As2O7 NaSrAsO4 Sr(AsO3)2

Computed at

2022-06-26 02:25:51.683842

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: agm004589587).

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 agm004589587
data_agm004589587
_cell_length_a     5.77022
_cell_length_b     5.77022
_cell_length_c     8.31037
_cell_angle_alpha  69.68571
_cell_angle_beta   69.68571
_cell_angle_gamma  60.00000
_cell_volume       219.52975
_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 0.73370 0.73370 0.79889 1.00000
  Na2 Na 0.26630 0.26630 0.20111 1.00000
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  As1 As 0.92187 0.92187 0.23439 1.00000
  As2 As 0.07813 0.07813 0.76561 1.00000
  O1 O 0.19885 0.88046 0.29070 1.00000
  O2 O 0.62999 0.19885 0.29070 1.00000
  O3 O 0.88046 0.62999 0.29070 1.00000
  O4 O 0.37001 0.11954 0.70930 1.00000
  O5 O 0.80115 0.37001 0.70930 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.11954 0.80115 0.70930 1.00000
Get direct link