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Sc2Cu2Sn

Alexandria ALEX

Alex-ID: agm002313639 · Space group: Immm (#71)

Basic Information

Formula
Sc2Cu2Sn
Alex-ID
agm002313639
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
93.40
ų
Cell a
4.1326
Å
Cell b
5.6395
Å
Cell c
5.3029
Å
α angle
121.77
°
β angle
112.93
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2Cu2Sn
Sc
2.00 · 40.0%
Sn
1.00 · 20.0%
Cu
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
-0.3400
eV/atom
Corrected total energy
-26.6859
eV
Raw total energy
-26.6859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
4.6767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2_spg71

Decomposition

Sc2Cu7 ScCuSn Sc5Sn3

Computed at

2018-08-30 07:04:00

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: agm002313639).

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 agm002313639
data_agm002313639
_cell_length_a     4.13255
_cell_length_b     5.63948
_cell_length_c     5.30293
_cell_angle_alpha  121.76722
_cell_angle_beta   112.93042
_cell_angle_gamma  89.98221
_cell_volume       93.40106
_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 0.79951 0.29952 0.59881 1.00000
  Sc2 Sc 0.20049 0.70048 0.40119 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50059 0.71075 0.00100 1.00000
  Cu2 Cu 0.49941 0.28925 0.99900 1.00000
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