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Sc2CoSn

Alexandria ALEX

Alex-ID: agm005692749 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Sc2CoSn
Alex-ID
agm005692749
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
161.14
ų
Cell a
3.7720
Å
Cell b
5.0013
Å
Cell c
8.7452
Å
α angle
90.00
°
β angle
102.39
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2CoSn
Sc
4.00 · 50.0%
Co
2.00 · 25.0%
Sn
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2396
eV/atom
Formation energy
-0.3136
eV/atom
Corrected total energy
-50.0883
eV
Raw total energy
-50.0883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
9.5509
Total magnetisation
0.1394
μB

Additional Information

Prototype ID

ABC2_8344_spg63

Decomposition

ScCo2 Sc2Co3Sn2 Sc5Sn3

Computed at

2023-07-13 10:39:15.736858

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: agm005692749).

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 agm005692749
data_agm005692749
_cell_length_a     3.77201
_cell_length_b     5.00127
_cell_length_c     8.74524
_cell_angle_alpha  90.00000
_cell_angle_beta   102.38588
_cell_angle_gamma  90.00000
_cell_volume       161.13773
_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 0.27084 0.25000 0.54277 1.00000
  Sc2 Sc 0.72916 0.75000 0.45723 1.00000
  Sc3 Sc 0.92775 0.25000 0.85613 1.00000
  Sc4 Sc 0.07225 0.75000 0.14387 1.00000
  Co1 Co 0.50000 0.00000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.63076 0.25000 0.26203 1.00000
  Sn2 Sn 0.36924 0.75000 0.73797 1.00000
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