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ScTiAs

Alexandria ALEX

Alex-ID: agm002017553 · Space group: Cm (#8)

Basic Information

Formula
ScTiAs
Alex-ID
agm002017553
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
232.18
ų
Cell a
7.1298
Å
Cell b
3.5133
Å
Cell c
10.0086
Å
α angle
90.00
°
β angle
112.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScTiAs
Sc
4.00 · 33.3%
Ti
4.00 · 33.3%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3335
eV/atom
Formation energy
-0.6764
eV/atom
Corrected total energy
-83.6213
eV
Raw total energy
-83.6213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.4284
Total magnetisation
1.2182
μB

Additional Information

Prototype ID

ABC_6001_spg8

Decomposition

ScTiAs

Computed at

2021-11-13 05:15:42.741543

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: agm002017553).

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 agm002017553
data_agm002017553
_cell_length_a     7.12983
_cell_length_b     3.51331
_cell_length_c     10.00862
_cell_angle_alpha  90.00000
_cell_angle_beta   112.16764
_cell_angle_gamma  90.00000
_cell_volume       232.17735
_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 0.57296 0.00000 0.96508 1.00000
  Sc2 Sc 0.57296 0.50000 0.46508 1.00000
  Sc3 Sc 0.18371 0.00000 0.15272 1.00000
  Sc4 Sc 0.18371 0.50000 0.65272 1.00000
  Ti1 Ti 0.89144 0.00000 0.78378 1.00000
  Ti2 Ti 0.89144 0.50000 0.28378 1.00000
  Ti3 Ti 0.20680 0.00000 0.43028 1.00000
  Ti4 Ti 0.20680 0.50000 0.93028 1.00000
  As1 As 0.88461 0.00000 0.48908 1.00000
  As2 As 0.88461 0.50000 0.98908 1.00000
  As3 As 0.50481 0.00000 0.66631 1.00000
  As4 As 0.50481 0.50000 0.16631 1.00000
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