Navigation

HEAS Data Platform · Materials Science Database

SrTeSe2

Alexandria ALEX

Alex-ID: agm002018167 · Space group: P1 (#1)

Basic Information

Formula
SrTeSe2
Alex-ID
agm002018167
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
255.18
ų
Cell a
4.2674
Å
Cell b
7.8507
Å
Cell c
7.9429
Å
α angle
79.67
°
β angle
77.30
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTeSe2
Sr
2.00 · 25.0%
Te
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.9863
eV/atom
Corrected total energy
-31.5149
eV
Raw total energy
-31.5149
eV

Electronic Structure

Indirect band gap
0.4755
eV
Direct band gap
0.6015
eV
DOS at Fermi level
-0.1104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6479_spg1

Decomposition

TeSe SrSe

Computed at

2021-11-13 05:42:48.938299

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: agm002018167).

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 agm002018167
data_agm002018167
_cell_length_a     4.26737
_cell_length_b     7.85074
_cell_length_c     7.94287
_cell_angle_alpha  79.66845
_cell_angle_beta   77.29597
_cell_angle_gamma  89.90752
_cell_volume       255.18042
_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 0.41869 0.86054 0.56047 1.00000
  Sr2 Sr 0.27460 0.29668 0.88608 1.00000
  Te1 Te 0.90134 0.77483 0.96334 1.00000
  Te2 Te 0.61874 0.24222 0.24733 1.00000
  Se1 Se 0.04011 0.97951 0.23206 1.00000
  Se2 Se 0.05618 0.48625 0.22740 1.00000
  Se3 Se 0.83811 0.07016 0.73464 1.00000
  Se4 Se 0.84974 0.57869 0.72143 1.00000
Get direct link