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Sr2Ca(CoAs)6

Alexandria ALEX

Alex-ID: agm020439440 · Space group: C2/m (#12)

Basic Information

Formula
Sr2Ca(CoAs)6
Alex-ID
agm020439440
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.91
ų
Cell a
8.4769
Å
Cell b
8.4769
Å
Cell c
6.3498
Å
α angle
72.14
°
β angle
72.14
°
γ angle
38.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca(CoAs)6
Sr
2.00 · 13.3%
Ca
1.00 · 6.7%
Co
6.00 · 40.0%
As
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.6003
eV/atom
Corrected total energy
-85.0251
eV
Raw total energy
-85.0251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.2002
Total magnetisation
3.3319
μB

Additional Information

Prototype ID

AB2C6D6_10_spg12

Decomposition

Ca(CoAs)2 Sr(CoAs)2

Computed at

2024-10-26 11:41:59.177139

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: agm020439440).

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 agm020439440
data_agm020439440
_cell_length_a     8.47692
_cell_length_b     8.47692
_cell_length_c     6.34977
_cell_angle_alpha  72.13588
_cell_angle_beta   72.13588
_cell_angle_gamma  38.54806
_cell_volume       268.90884
_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 0.66622 0.66622 0.66856 1.00000
  Sr2 Sr 0.33378 0.33378 0.33144 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.08414 0.58485 0.83273 1.00000
  Co2 Co 0.75093 0.24907 0.50000 1.00000
  Co3 Co 0.41515 0.91586 0.16727 1.00000
  Co4 Co 0.24907 0.75093 0.50000 1.00000
  Co5 Co 0.91586 0.41515 0.16727 1.00000
  Co6 Co 0.58485 0.08414 0.83273 1.00000
  As1 As 0.88132 0.88132 0.52185 1.00000
  As2 As 0.54661 0.54661 0.19003 1.00000
  As3 As 0.21454 0.21454 0.85922 1.00000
  As4 As 0.45339 0.45339 0.80997 1.00000
  As5 As 0.11868 0.11868 0.47815 1.00000
  As6 As 0.78546 0.78546 0.14078 1.00000
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