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Sc3Te

Alexandria ALEX

Alex-ID: agm005493010 · Space group: I4/mmm (#139)

Basic Information

Formula
Sc3Te
Alex-ID
agm005493010
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
182.82
ų
Cell a
10.1171
Å
Cell b
10.1171
Å
Cell c
10.1171
Å
α angle
155.14
°
β angle
155.14
°
γ angle
35.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Te
Sc
6.00 · 75.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-0.4220
eV/atom
Corrected total energy
-47.6483
eV
Raw total energy
-47.6483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
9.4164
Total magnetisation
2.8423
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Sc9Te2 Sc2Te

Computed at

2023-03-19 03:53:37.717906

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: agm005493010).

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 agm005493010
data_agm005493010
_cell_length_a     10.11711
_cell_length_b     10.11711
_cell_length_c     10.11711
_cell_angle_alpha  155.13887
_cell_angle_beta   155.13887
_cell_angle_gamma  35.44635
_cell_volume       182.82007
_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 0.50000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  Sc3 Sc 0.75000 0.25000 0.50000 1.00000
  Sc4 Sc 0.25000 0.75000 0.50000 1.00000
  Sc5 Sc 0.87529 0.87529 0.00000 1.00000
  Sc6 Sc 0.12471 0.12471 0.00000 1.00000
  Te1 Te 0.62000 0.62000 0.00000 1.00000
  Te2 Te 0.38000 0.38000 0.00000 1.00000
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