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SrCo4(SnGe2)2

Alexandria ALEX

Alex-ID: agm020016726 · Space group: I-42m (#121)

Basic Information

Formula
SrCo4(SnGe2)2
Alex-ID
agm020016726
Elements
4
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
188.66
ų
Cell a
6.3454
Å
Cell b
6.3454
Å
Cell c
6.3454
Å
α angle
116.68
°
β angle
116.68
°
γ angle
95.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCo4(SnGe2)2
Sr
1.00 · 9.1%
Co
4.00 · 36.4%
Sn
2.00 · 18.2%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.2839
eV/atom
Corrected total energy
-59.7830
eV
Raw total energy
-59.7830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.2287
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D4_20_spg121

Decomposition

Sr3Sn5 SrSn3 CoGe

Computed at

2024-10-03 15:56:50.468840

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: agm020016726).

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 agm020016726
data_agm020016726
_cell_length_a     6.34540
_cell_length_b     6.34540
_cell_length_c     6.34540
_cell_angle_alpha  116.68037
_cell_angle_beta   116.68037
_cell_angle_gamma  95.85286
_cell_volume       188.65887
_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 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.93710 0.25367 0.00000 1.00000
  Co2 Co 0.25367 0.93710 0.00000 1.00000
  Co3 Co 0.06290 0.06290 0.31657 1.00000
  Co4 Co 0.74633 0.74633 0.68343 1.00000
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Ge1 Ge 0.01370 0.01370 0.63566 1.00000
  Ge2 Ge 0.37804 0.37804 0.36434 1.00000
  Ge3 Ge 0.98630 0.62196 0.00000 1.00000
  Ge4 Ge 0.62196 0.98630 0.00000 1.00000
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