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Sc4In(CoGe2)2

Alexandria ALEX

Alex-ID: agm020164458 · Space group: C2/m (#12)

Basic Information

Formula
Sc4In(CoGe2)2
Alex-ID
agm020164458
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.19
ų
Cell a
7.6882
Å
Cell b
7.6882
Å
Cell c
6.7268
Å
α angle
73.22
°
β angle
106.78
°
γ angle
149.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4In(CoGe2)2
Sc
4.00 · 36.4%
In
1.00 · 9.1%
Co
2.00 · 18.2%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-0.6920
eV/atom
Corrected total energy
-68.4246
eV
Raw total energy
-68.4246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
8.1782
Total magnetisation
0.7956
μB

Additional Information

Prototype ID

AB2C4D4_13_spg12

Decomposition

ScCoGe ScGe In

Computed at

2025-02-06 12:17:52

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: agm020164458).

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 agm020164458
data_agm020164458
_cell_length_a     7.68818
_cell_length_b     7.68818
_cell_length_c     6.72679
_cell_angle_alpha  73.21849
_cell_angle_beta   106.78151
_cell_angle_gamma  149.56391
_cell_volume       192.19098
_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
  Sc1 Sc 0.65637 0.34363 0.43618 1.00000
  Sc2 Sc 0.34363 0.65637 0.56382 1.00000
  Sc3 Sc 0.58986 0.41014 0.89146 1.00000
  Sc4 Sc 0.41014 0.58986 0.10854 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.77792 0.22208 0.87698 1.00000
  Co2 Co 0.22208 0.77792 0.12302 1.00000
  Ge1 Ge 0.93058 0.06942 0.83843 1.00000
  Ge2 Ge 0.06942 0.93058 0.16157 1.00000
  Ge3 Ge 0.80008 0.19992 0.24603 1.00000
  Ge4 Ge 0.19992 0.80008 0.75397 1.00000
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