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Sr8Ca4Co

Alexandria ALEX

Alex-ID: agm097740366 · Space group: C2 (#5)

Basic Information

Formula
Sr8Ca4Co
Alex-ID
agm097740366
Elements
3
Sites
13
Space group
C2 (#5)
Crystal system
monoclinic
Volume
596.63
ų
Cell a
12.9471
Å
Cell b
12.9471
Å
Cell c
4.0148
Å
α angle
83.23
°
β angle
96.77
°
γ angle
116.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8Ca4Co
Sr
8.00 · 61.5%
Ca
4.00 · 30.8%
Co
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
0.1178
eV/atom
Corrected total energy
-27.1172
eV
Raw total energy
-27.1172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
14.5636
Total magnetisation
0.5054
μB

Additional Information

Prototype ID

AB4C8_1614_spg8

Decomposition

Sr Ca Co

Computed at

2025-06-02 13:22:11

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: agm097740366).

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 agm097740366
data_agm097740366
_cell_length_a     12.94707
_cell_length_b     12.94707
_cell_length_c     4.01476
_cell_angle_alpha  83.23492
_cell_angle_beta   96.76508
_cell_angle_gamma  116.46899
_cell_volume       596.62540
_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 0.15336 0.84414 0.64414 1.00000
  Sr2 Sr 0.18041 0.34713 0.62526 1.00000
  Sr3 Sr 0.68340 0.34304 0.63569 1.00000
  Sr4 Sr 0.68105 0.84883 0.88701 1.00000
  Sr5 Sr 0.34713 0.18041 0.37474 1.00000
  Sr6 Sr 0.34304 0.68340 0.36431 1.00000
  Sr7 Sr 0.84883 0.68105 0.11299 1.00000
  Sr8 Sr 0.84414 0.15336 0.35586 1.00000
  Ca1 Ca 0.02111 0.02111 0.00000 1.00000
  Ca2 Ca 0.01516 0.49990 0.95147 1.00000
  Ca3 Ca 0.49990 0.49990 0.00000 1.00000
  Ca4 Ca 0.49990 0.01516 0.04853 1.00000
  Co1 Co 0.87824 0.87824 0.50000 1.00000
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