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SrCa5

Alexandria ALEX

Alex-ID: agm078537005 · Space group: C2/m (#12)

Basic Information

Formula
SrCa5
Alex-ID
agm078537005
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.10
ų
Cell a
10.5156
Å
Cell b
10.5156
Å
Cell c
6.8607
Å
α angle
70.85
°
β angle
109.15
°
γ angle
158.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCa5
Sr
1.00 · 16.7%
Ca
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
0.0115
eV/atom
Corrected total energy
-11.6309
eV
Raw total energy
-11.6309
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0389
eV
DOS at Fermi level
7.1528
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5_207_spg8

Decomposition

Ca Sr

Computed at

2025-04-14 09:51:02

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: agm078537005).

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 agm078537005
data_agm078537005
_cell_length_a     10.51558
_cell_length_b     10.51558
_cell_length_c     6.86071
_cell_angle_alpha  70.85454
_cell_angle_beta   109.14546
_cell_angle_gamma  158.32578
_cell_volume       264.10487
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.83233 0.16767 0.16793 1.00000
  Ca2 Ca 0.16767 0.83233 0.83207 1.00000
  Ca3 Ca 0.66941 0.33059 0.33766 1.00000
  Ca4 Ca 0.33059 0.66941 0.66234 1.00000
  Ca5 Ca 0.50000 0.50000 0.50000 1.00000
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