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HEAS Data Platform · Materials Science Database

Na5Sr4Ca

Alexandria ALEX

Alex-ID: agm003647142 · Space group: P4/mmm (#123)

Basic Information

Formula
Na5Sr4Ca
Alex-ID
agm003647142
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
442.27
ų
Cell a
4.4808
Å
Cell b
4.4808
Å
Cell c
22.0284
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5Sr4Ca
Na
5.00 · 50.0%
Sr
4.00 · 40.0%
Ca
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0389
eV/atom
Formation energy
0.0389
eV/atom
Corrected total energy
-14.9667
eV
Raw total energy
-14.9667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5995
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_155_spg123

Decomposition

Na Sr Ca

Computed at

2022-04-06 22:40:34.670852

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: agm003647142).

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 agm003647142
data_agm003647142
_cell_length_a     4.48077
_cell_length_b     4.48077
_cell_length_c     22.02838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       442.27018
_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 0.50000 0.09113 1.00000
  Na2 Na 0.50000 0.50000 0.29628 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Na4 Na 0.50000 0.50000 0.70372 1.00000
  Na5 Na 0.50000 0.50000 0.90887 1.00000
  Sr1 Sr 0.00000 0.00000 0.19434 1.00000
  Sr2 Sr 0.00000 0.00000 0.39804 1.00000
  Sr3 Sr 0.00000 0.00000 0.60196 1.00000
  Sr4 Sr 0.00000 0.00000 0.80566 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
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