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Sc6Te2C

Alexandria ALEX

Alex-ID: agm097409459 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sc6Te2C
Alex-ID
agm097409459
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
184.60
ų
Cell a
4.5290
Å
Cell b
4.5290
Å
Cell c
8.9995
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6Te2C
Sc
6.00 · 66.7%
Te
2.00 · 22.2%
C
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
-0.5610
eV/atom
Corrected total energy
-58.5454
eV
Raw total energy
-58.5454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
10.6651
Total magnetisation
0.6301
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Sc2Te Sc2C

Computed at

2025-04-06 19:14:32

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: agm097409459).

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 agm097409459
data_agm097409459
_cell_length_a     4.52900
_cell_length_b     4.52900
_cell_length_c     8.99952
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.59697
_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 0.50000 0.50000 0.75017 1.00000
  Sc2 Sc 0.50000 0.50000 0.24983 1.00000
  Sc3 Sc 0.50000 0.00000 0.50000 1.00000
  Sc4 Sc 0.50000 0.00000 0.00000 1.00000
  Sc5 Sc 0.00000 0.50000 0.50000 1.00000
  Sc6 Sc 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.75650 1.00000
  Te2 Te 0.00000 0.00000 0.24350 1.00000
  C1 C 0.50000 0.50000 0.50000 1.00000
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