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Sc4Te4As

Alexandria ALEX

Alex-ID: agm012928962 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sc4Te4As
Alex-ID
agm012928962
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.67
ų
Cell a
7.0947
Å
Cell b
7.0947
Å
Cell c
10.0326
Å
α angle
61.13
°
β angle
61.13
°
γ angle
33.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc4Te4As
Sc
4.00 · 44.4%
Te
4.00 · 44.4%
As
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-1.2744
eV/atom
Corrected total energy
-54.0115
eV
Raw total energy
-54.0115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_31_spg12

Decomposition

Sc2TeAs Sc2Te3

Computed at

2024-10-02 03:26:25.354901

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: agm012928962).

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 agm012928962
data_agm012928962
_cell_length_a     7.09472
_cell_length_b     7.09472
_cell_length_c     10.03256
_cell_angle_alpha  61.12813
_cell_angle_beta   61.12813
_cell_angle_gamma  33.17075
_cell_volume       238.66979
_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 0.30871 0.30871 0.29035 1.00000
  Sc2 Sc 0.69129 0.69129 0.70965 1.00000
  Sc3 Sc 0.90958 0.90958 0.90901 1.00000
  Sc4 Sc 0.09042 0.09042 0.09099 1.00000
  Te1 Te 0.69340 0.69340 0.20343 1.00000
  Te2 Te 0.90070 0.90070 0.40357 1.00000
  Te3 Te 0.30660 0.30660 0.79657 1.00000
  Te4 Te 0.09930 0.09930 0.59643 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
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