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SrSc2W

Alexandria ALEX

Alex-ID: agm004072047 · Space group: Cm (#8)

Basic Information

Formula
SrSc2W
Alex-ID
agm004072047
Elements
3
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
105.34
ų
Cell a
5.1524
Å
Cell b
5.1524
Å
Cell c
6.9669
Å
α angle
87.59
°
β angle
87.59
°
γ angle
34.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrSc2W
Sc
2.00 · 50.0%
Sr
1.00 · 25.0%
W
1.00 · 25.0%

Energy & Stability

Energy above hull
0.5777
eV/atom
Formation energy
0.5777
eV/atom
Corrected total energy
-24.9948
eV
Raw total energy
-24.9948
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0518
eV
DOS at Fermi level
3.0090
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_6871_spg12

Decomposition

Sr Sc W

Computed at

2023-02-28 18:19:17.317570

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: agm004072047).

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 agm004072047
data_agm004072047
_cell_length_a     5.15237
_cell_length_b     5.15237
_cell_length_c     6.96691
_cell_angle_alpha  87.59456
_cell_angle_beta   87.59456
_cell_angle_gamma  34.75857
_cell_volume       105.34163
_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 0.99652 0.99652 0.03636 1.00000
  Sc2 Sc 0.74272 0.74272 0.82289 1.00000
  Sr1 Sr 0.50232 0.50232 0.47656 1.00000
  W1 W 0.25845 0.25845 0.16420 1.00000
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