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Na3Sr2Ca

Alexandria ALEX

Alex-ID: agm005678567 · Space group: Cmcm (#63)

Basic Information

Formula
Na3Sr2Ca
Alex-ID
agm005678567
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
552.16
ų
Cell a
7.3765
Å
Cell b
12.7021
Å
Cell c
8.6639
Å
α angle
137.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Sr2Ca
Na
6.00 · 50.0%
Sr
4.00 · 33.3%
Ca
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
0.0969
eV/atom
Corrected total energy
-17.5135
eV
Raw total energy
-17.5135
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_893_spg63

Decomposition

Na Sr Ca

Computed at

2023-08-22 21:27:55.365199

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: agm005678567).

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 agm005678567
data_agm005678567
_cell_length_a     7.37653
_cell_length_b     12.70212
_cell_length_c     8.66393
_cell_angle_alpha  137.14236
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       552.16181
_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 0.00000 0.15496 0.30992 1.00000
  Na2 Na 0.50000 0.84504 0.69008 1.00000
  Na3 Na 0.00000 0.50000 0.00000 1.00000
  Na4 Na 0.50000 0.50000 0.00000 1.00000
  Na5 Na 0.00000 0.84504 0.69008 1.00000
  Na6 Na 0.50000 0.15496 0.30992 1.00000
  Sr1 Sr 0.75000 0.43667 0.33703 1.00000
  Sr2 Sr 0.25000 0.56333 0.66297 1.00000
  Sr3 Sr 0.25000 0.90035 0.33703 1.00000
  Sr4 Sr 0.75000 0.09965 0.66297 1.00000
  Ca1 Ca 0.25000 0.23541 0.00000 1.00000
  Ca2 Ca 0.75000 0.76459 1.00000 1.00000
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