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SrCa

Alexandria ALEX

Alex-ID: agm093068643 · Space group: P-6m2 (#187)

Basic Information

Formula
SrCa
Alex-ID
agm093068643
Elements
2
Sites
6
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
289.23
ų
Cell a
4.0711
Å
Cell b
4.0711
Å
Cell c
20.1502
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa
Sr
3.00 · 50.0%
Ca
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
0.0292
eV/atom
Corrected total energy
-10.8995
eV
Raw total energy
-10.8995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
7.4871
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB_9382_spg8

Decomposition

Ca Sr

Computed at

2025-04-15 23:45:30

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: agm093068643).

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 agm093068643
data_agm093068643
_cell_length_a     4.07113
_cell_length_b     4.07113
_cell_length_c     20.15019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       289.22783
_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 0.33333 0.66667 0.66740 1.00000
  Sr2 Sr 0.33333 0.66667 0.33260 1.00000
  Sr3 Sr 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.66667 0.33333 0.16642 1.00000
  Ca2 Ca 0.66667 0.33333 0.83358 1.00000
  Ca3 Ca 0.66667 0.33333 0.50000 1.00000
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