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ScSnW

Alexandria ALEX

Alex-ID: agm002017404 · Space group: C2/m (#12)

Basic Information

Formula
ScSnW
Alex-ID
agm002017404
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.66
ų
Cell a
7.6380
Å
Cell b
3.4155
Å
Cell c
10.0004
Å
α angle
90.00
°
β angle
111.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScSnW
Sc
4.00 · 33.3%
Sn
4.00 · 33.3%
W
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3928
eV/atom
Formation energy
-0.0248
eV/atom
Corrected total energy
-93.4475
eV
Raw total energy
-93.4475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
8.6923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4644_spg12

Decomposition

Sc6Sn5 ScSn2 W

Computed at

2021-11-13 05:08:05.111996

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: agm002017404).

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 agm002017404
data_agm002017404
_cell_length_a     7.63796
_cell_length_b     3.41553
_cell_length_c     10.00037
_cell_angle_alpha  90.00000
_cell_angle_beta   111.54688
_cell_angle_gamma  90.00000
_cell_volume       242.65523
_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 0.82104 0.00000 0.16663 1.00000
  Sc2 Sc 0.17896 0.00000 0.83337 1.00000
  Sc3 Sc 0.82104 0.50000 0.66663 1.00000
  Sc4 Sc 0.17896 0.50000 0.33337 1.00000
  Sn1 Sn 0.50000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  Sn4 Sn 0.00000 0.00000 0.50000 1.00000
  W1 W 0.62891 0.00000 0.81526 1.00000
  W2 W 0.37109 0.00000 0.18474 1.00000
  W3 W 0.62891 0.50000 0.31526 1.00000
  W4 W 0.37109 0.50000 0.68474 1.00000
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