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Sr2Ca(CoGe)6

Alexandria ALEX

Alex-ID: agm020383333 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2Ca(CoGe)6
Alex-ID
agm020383333
Elements
4
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
259.52
ų
Cell a
16.3634
Å
Cell b
16.3634
Å
Cell c
16.3634
Å
α angle
165.91
°
β angle
165.91
°
γ angle
19.97
°

Composition

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

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.4367
eV/atom
Corrected total energy
-82.3789
eV
Raw total energy
-82.3789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D6_22_spg139

Decomposition

Ca(CoGe)2 Sr(CoGe)2

Computed at

2024-11-22 15:09:21.350041

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: agm020383333).

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 agm020383333
data_agm020383333
_cell_length_a     16.36342
_cell_length_b     16.36342
_cell_length_c     16.36342
_cell_angle_alpha  165.91342
_cell_angle_beta   165.91342
_cell_angle_gamma  19.97226
_cell_volume       259.51901
_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 0.33529 0.33529 0.00000 1.00000
  Sr2 Sr 0.66471 0.66471 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.42046 0.92046 0.50000 1.00000
  Co2 Co 0.75000 0.25000 0.50000 1.00000
  Co3 Co 0.07954 0.57954 0.50000 1.00000
  Co4 Co 0.92046 0.42046 0.50000 1.00000
  Co5 Co 0.25000 0.75000 0.50000 1.00000
  Co6 Co 0.57954 0.07954 0.50000 1.00000
  Ge1 Ge 0.45798 0.45798 0.00000 1.00000
  Ge2 Ge 0.78738 0.78738 0.00000 1.00000
  Ge3 Ge 0.11683 0.11683 0.00000 1.00000
  Ge4 Ge 0.88317 0.88317 0.00000 1.00000
  Ge5 Ge 0.21262 0.21262 0.00000 1.00000
  Ge6 Ge 0.54202 0.54202 0.00000 1.00000
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