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Na8Sr3Ca

Alexandria ALEX

Alex-ID: agm006002003 · Space group: R3m (#160)

Basic Information

Formula
Na8Sr3Ca
Alex-ID
agm006002003
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
496.25
ų
Cell a
7.0920
Å
Cell b
7.0920
Å
Cell c
12.1062
Å
α angle
72.97
°
β angle
72.97
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8Sr3Ca
Na
8.00 · 66.7%
Sr
3.00 · 25.0%
Ca
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
0.0211
eV/atom
Corrected total energy
-17.3694
eV
Raw total energy
-17.3694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0100
eV
DOS at Fermi level
10.3104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Na Sr Ca

Computed at

2023-09-08 11:47:34.388666

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: agm006002003).

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 agm006002003
data_agm006002003
_cell_length_a     7.09201
_cell_length_b     7.09201
_cell_length_c     12.10624
_cell_angle_alpha  72.96792
_cell_angle_beta   72.96792
_cell_angle_gamma  60.00001
_cell_volume       496.24782
_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 0.56370 0.06341 0.80918 1.00000
  Na2 Na 0.06214 0.55960 0.31612 1.00000
  Na3 Na 0.56370 0.56370 0.80918 1.00000
  Na4 Na 0.06214 0.06214 0.31612 1.00000
  Na5 Na 0.81211 0.81211 0.56366 1.00000
  Na6 Na 0.31282 0.31282 0.06154 1.00000
  Na7 Na 0.06341 0.56370 0.80918 1.00000
  Na8 Na 0.55960 0.06214 0.31612 1.00000
  Sr1 Sr 0.62498 0.62498 0.12506 1.00000
  Sr2 Sr 0.00174 0.00174 0.99479 1.00000
  Sr3 Sr 0.49833 0.49833 0.50502 1.00000
  Ca1 Ca 0.12532 0.12532 0.62403 1.00000
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