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Sc3Te4

Alexandria ALEX

Alex-ID: agm003258043 · Space group: R3m (#160)

Basic Information

Formula
Sc3Te4
Alex-ID
agm003258043
Elements
2
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
208.67
ų
Cell a
14.1707
Å
Cell b
14.1707
Å
Cell c
14.1707
Å
α angle
16.85
°
β angle
16.85
°
γ angle
16.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Te4
Sc
3.00 · 42.9%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-1.1739
eV/atom
Corrected total energy
-39.7787
eV
Raw total energy
-39.7787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
3.4703
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

A3B4_29_spg160

Decomposition

Sc3Te4

Computed at

2021-12-07 08:41:41

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: agm003258043).

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 agm003258043
data_agm003258043
_cell_length_a     14.17071
_cell_length_b     14.17071
_cell_length_c     14.17071
_cell_angle_alpha  16.85481
_cell_angle_beta   16.85481
_cell_angle_gamma  16.85481
_cell_volume       208.67179
_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 0.99690 0.99690 0.99690 1.00000
  Sc2 Sc 0.50310 0.50310 0.50310 1.00000
  Sc3 Sc 0.41645 0.41645 0.41645 1.00000
  Te1 Te 0.29329 0.29329 0.29329 1.00000
  Te2 Te 0.70830 0.70830 0.70830 1.00000
  Te3 Te 0.12429 0.12429 0.12429 1.00000
  Te4 Te 0.87266 0.87266 0.87266 1.00000
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