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NaSr6Ca5

Alexandria ALEX

Alex-ID: agm003677585 · Space group: C2/m (#12)

Basic Information

Formula
NaSr6Ca5
Alex-ID
agm003677585
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
576.37
ų
Cell a
13.4793
Å
Cell b
7.0809
Å
Cell c
7.0834
Å
α angle
60.01
°
β angle
84.94
°
γ angle
79.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr6Ca5
Na
1.00 · 8.3%
Sr
6.00 · 50.0%
Ca
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
0.0473
eV/atom
Corrected total energy
-20.8992
eV
Raw total energy
-20.8992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8593
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

Na Sr Ca

Computed at

2022-04-09 23:58:08.984401

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: agm003677585).

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 agm003677585
data_agm003677585
_cell_length_a     13.47928
_cell_length_b     7.08093
_cell_length_c     7.08342
_cell_angle_alpha  60.01166
_cell_angle_beta   84.93595
_cell_angle_gamma  79.82817
_cell_volume       576.37024
_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 0.74989 0.08375 0.33266 1.00000
  Sr2 Sr 0.25011 0.58359 0.33266 1.00000
  Sr3 Sr 0.24939 0.24902 1.00000 1.00000
  Sr4 Sr 0.75061 0.75098 0.00000 1.00000
  Sr5 Sr 0.74989 0.41641 0.66734 1.00000
  Sr6 Sr 0.25011 0.91625 0.66734 1.00000
  Ca1 Ca 0.50000 0.16600 0.66800 1.00000
  Ca2 Ca 1.00000 0.33294 0.33411 1.00000
  Ca3 Ca 0.50000 0.50000 0.00000 1.00000
  Ca4 Ca 0.00000 0.66706 0.66589 1.00000
  Ca5 Ca 0.50000 0.83400 0.33200 1.00000
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