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Sr(ScTe2)2

Alexandria ALEX

Alex-ID: agm014309166 · Space group: P2/m (#10)

Basic Information

Formula
Sr(ScTe2)2
Alex-ID
agm014309166
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
238.09
ų
Cell a
7.2248
Å
Cell b
4.2856
Å
Cell c
8.0453
Å
α angle
90.00
°
β angle
107.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(ScTe2)2
Sr
1.00 · 14.3%
Sc
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-1.3560
eV/atom
Corrected total energy
-36.4112
eV
Raw total energy
-36.4112
eV

Electronic Structure

Indirect band gap
0.2562
eV
Direct band gap
0.2562
eV
DOS at Fermi level
0.0662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_344_spg2

Decomposition

Sc2Te3 SrTe

Computed at

2025-04-19 03:58:36

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: agm014309166).

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 agm014309166
data_agm014309166
_cell_length_a     7.22483
_cell_length_b     4.28556
_cell_length_c     8.04535
_cell_angle_alpha  90.00000
_cell_angle_beta   107.10208
_cell_angle_gamma  90.00000
_cell_volume       238.08902
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.73120 0.50000 0.71879 1.00000
  Te2 Te 0.24099 0.00000 0.71358 1.00000
  Te3 Te 0.26880 0.50000 0.28121 1.00000
  Te4 Te 0.75901 0.00000 0.28642 1.00000
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