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Na(Sr2Ca)2

Alexandria ALEX

Alex-ID: agm003444366 · Space group: C2/m (#12)

Basic Information

Formula
Na(Sr2Ca)2
Alex-ID
agm003444366
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.08
ų
Cell a
4.0037
Å
Cell b
10.0446
Å
Cell c
9.8699
Å
α angle
116.15
°
β angle
101.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Sr2Ca)2
Na
1.00 · 14.3%
Sr
4.00 · 57.1%
Ca
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0695
eV/atom
Formation energy
0.0695
eV/atom
Corrected total energy
-11.5950
eV
Raw total energy
-11.5950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9926
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_903_spg12

Decomposition

Na Sr Ca

Computed at

2022-02-18 02:49:32.341511

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: agm003444366).

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 agm003444366
data_agm003444366
_cell_length_a     4.00370
_cell_length_b     10.04463
_cell_length_c     9.86993
_cell_angle_alpha  116.14995
_cell_angle_beta   101.70209
_cell_angle_gamma  90.00000
_cell_volume       347.08337
_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 0.00000 0.00000 1.00000
  Sr1 Sr 0.92168 0.28789 0.84337 1.00000
  Sr2 Sr 0.07832 0.71211 0.15663 1.00000
  Sr3 Sr 0.64026 0.40599 0.28052 1.00000
  Sr4 Sr 0.35974 0.59401 0.71948 1.00000
  Ca1 Ca 0.77963 0.85963 0.55927 1.00000
  Ca2 Ca 0.22037 0.14037 0.44073 1.00000
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