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Na2Sr12Ca5

Alexandria ALEX

Alex-ID: agm005647665 · Space group: Immm (#71)

Basic Information

Formula
Na2Sr12Ca5
Alex-ID
agm005647665
Elements
3
Sites
19
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
955.21
ų
Cell a
6.2915
Å
Cell b
14.0424
Å
Cell c
14.0424
Å
α angle
52.67
°
β angle
77.07
°
γ angle
77.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr12Ca5
Na
2.00 · 10.5%
Sr
12.00 · 63.2%
Ca
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0534
eV/atom
Formation energy
0.0534
eV/atom
Corrected total energy
-31.9085
eV
Raw total energy
-31.9085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
19.4351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_302_spg71

Decomposition

Na Sr Ca

Computed at

2023-06-26 01:13:06.572672

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: agm005647665).

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 agm005647665
data_agm005647665
_cell_length_a     6.29154
_cell_length_b     14.04236
_cell_length_c     14.04236
_cell_angle_alpha  52.66795
_cell_angle_beta   77.06768
_cell_angle_gamma  77.06768
_cell_volume       955.20572
_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 1.00000 0.23409 0.76591 1.00000
  Na2 Na 0.00000 0.76591 0.23409 1.00000
  Sr1 Sr 0.09701 0.90329 0.90329 1.00000
  Sr2 Sr 0.20014 0.54211 0.05775 1.00000
  Sr3 Sr 0.20014 0.05775 0.54211 1.00000
  Sr4 Sr 0.59151 0.64435 0.17316 1.00000
  Sr5 Sr 0.59151 0.17316 0.64435 1.00000
  Sr6 Sr 0.08799 0.41244 0.41244 1.00000
  Sr7 Sr 0.91201 0.58756 0.58756 1.00000
  Sr8 Sr 0.40849 0.35565 0.82684 1.00000
  Sr9 Sr 0.40849 0.82684 0.35565 1.00000
  Sr10 Sr 0.79986 0.45789 0.94225 1.00000
  Sr11 Sr 0.79986 0.94225 0.45789 1.00000
  Sr12 Sr 0.90299 0.09671 0.09671 1.00000
  Ca1 Ca 0.30611 0.19360 0.19360 1.00000
  Ca2 Ca 0.70565 0.29446 0.29446 1.00000
  Ca3 Ca 0.50000 0.00000 0.00000 1.00000
  Ca4 Ca 0.29435 0.70554 0.70554 1.00000
  Ca5 Ca 0.69389 0.80640 0.80640 1.00000
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