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Sc4Sn2C

Alexandria ALEX

Alex-ID: agm003447010 · Space group: P2_1/m (#11)

Basic Information

Formula
Sc4Sn2C
Alex-ID
agm003447010
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
309.76
ų
Cell a
5.9582
Å
Cell b
6.3266
Å
Cell c
8.8503
Å
α angle
90.00
°
β angle
111.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Sn2C
Sc
8.00 · 57.1%
Sn
4.00 · 28.6%
C
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2526
eV/atom
Formation energy
-0.4907
eV/atom
Corrected total energy
-91.9808
eV
Raw total energy
-91.9808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
3.8946
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C4_1015_spg11

Decomposition

Sc6Sn5 ScSn2 Sc3SnC

Computed at

2022-02-16 08:53:48.857650

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: agm003447010).

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 agm003447010
data_agm003447010
_cell_length_a     5.95822
_cell_length_b     6.32659
_cell_length_c     8.85031
_cell_angle_alpha  89.99979
_cell_angle_beta   111.79910
_cell_angle_gamma  89.99996
_cell_volume       309.75809
_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 0.52873 0.50033 0.27506 1.00000
  Sc2 Sc 0.12630 0.75000 0.94534 1.00000
  Sc3 Sc 0.87370 0.25000 0.05466 1.00000
  Sc4 Sc 0.52873 0.99967 0.27506 1.00000
  Sc5 Sc 0.91719 0.25000 0.65451 1.00000
  Sc6 Sc 0.47127 0.00033 0.72494 1.00000
  Sc7 Sc 0.47127 0.49967 0.72494 1.00000
  Sc8 Sc 0.08281 0.75000 0.34549 1.00000
  Sn1 Sn 0.68594 0.75000 0.02991 1.00000
  Sn2 Sn 0.31406 0.25000 0.97009 1.00000
  Sn3 Sn 0.17617 0.25000 0.41444 1.00000
  Sn4 Sn 0.82383 0.75000 0.58556 1.00000
  C1 C 0.28658 0.75000 0.19861 1.00000
  C2 C 0.71342 0.25000 0.80139 1.00000
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