Navigation

HEAS Data Platform · Materials Science Database

Na(SrCa2)2

Alexandria ALEX

Alex-ID: agm096802829 · Space group: Pmm2 (#25)

Basic Information

Formula
Na(SrCa2)2
Alex-ID
agm096802829
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
326.70
ų
Cell a
6.5471
Å
Cell b
4.2570
Å
Cell c
11.7218
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(SrCa2)2
Na
1.00 · 14.3%
Sr
2.00 · 28.6%
Ca
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1070
eV/atom
Formation energy
0.1070
eV/atom
Corrected total energy
-11.9575
eV
Raw total energy
-11.9575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7481
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_6191_spg25

Decomposition

Na Sr Ca

Computed at

2025-04-11 09:35:09

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: agm096802829).

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 agm096802829
data_agm096802829
_cell_length_a     6.54714
_cell_length_b     4.25700
_cell_length_c     11.72184
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.70145
_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 0.50000 0.00000 0.92916 1.00000
  Sr1 Sr 0.00000 0.00000 0.10759 1.00000
  Sr2 Sr 0.00000 0.50000 0.42839 1.00000
  Ca1 Ca 0.50000 0.50000 0.68836 1.00000
  Ca2 Ca 0.50000 0.00000 0.43636 1.00000
  Ca3 Ca 0.00000 0.00000 0.72888 1.00000
  Ca4 Ca 0.50000 0.50000 0.18125 1.00000
Get direct link