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Sr2Ca6Al

Alexandria ALEX

Alex-ID: agm097899697 · Space group: P4/mmm (#123)

Basic Information

Formula
Sr2Ca6Al
Alex-ID
agm097899697
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
394.46
ų
Cell a
5.9846
Å
Cell b
5.9846
Å
Cell c
11.0135
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca6Al
Sr
2.00 · 22.2%
Ca
6.00 · 66.7%
Al
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
0.0453
eV/atom
Corrected total energy
-18.7294
eV
Raw total energy
-18.7294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
12.0451
Total magnetisation
0.4517
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Ca8Al3 Sr Ca

Computed at

2025-04-06 16:48:36

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: agm097899697).

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 agm097899697
data_agm097899697
_cell_length_a     5.98465
_cell_length_b     5.98465
_cell_length_c     11.01355
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       394.46133
_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
  Sr1 Sr 0.50000 0.50000 0.75499 1.00000
  Sr2 Sr 0.50000 0.50000 0.24501 1.00000
  Ca1 Ca 0.00000 0.00000 0.72586 1.00000
  Ca2 Ca 0.00000 0.00000 0.27414 1.00000
  Ca3 Ca 0.50000 0.00000 0.00000 1.00000
  Ca4 Ca 0.50000 0.00000 0.50000 1.00000
  Ca5 Ca 0.00000 0.50000 0.00000 1.00000
  Ca6 Ca 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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