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Sc3AlTe

Alexandria ALEX

Alex-ID: agm002392269 · Space group: Pm-3m (#221)

Basic Information

Formula
Sc3AlTe
Alex-ID
agm002392269
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
133.31
ų
Cell a
5.1084
Å
Cell b
5.1084
Å
Cell c
5.1084
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3AlTe
Sc
3.00 · 60.0%
Te
1.00 · 20.0%
Al
1.00 · 20.0%

Energy & Stability

Energy above hull
0.6627
eV/atom
Formation energy
-0.0220
eV/atom
Corrected total energy
-25.9917
eV
Raw total energy
-25.9917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Sc5(AlTe)2 Sc3Te2 Sc2Al

Computed at

2015-11-22 11:54:51

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: agm002392269).

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 agm002392269
data_agm002392269
_cell_length_a     5.10837
_cell_length_b     5.10837
_cell_length_c     5.10837
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.30514
_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 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.00000 0.00000 0.50000 1.00000
  Sc3 Sc 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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