Navigation

HEAS Data Platform · Materials Science Database

SrTaSb2

Alexandria ALEX

Alex-ID: agm003965519 · Space group: Amm2 (#38)

Basic Information

Formula
SrTaSb2
Alex-ID
agm003965519
Elements
3
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
109.07
ų
Cell a
5.4937
Å
Cell b
3.5075
Å
Cell c
5.9294
Å
α angle
72.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrTaSb2
Sb
2.00 · 50.0%
Sr
1.00 · 25.0%
Ta
1.00 · 25.0%

Energy & Stability

Energy above hull
0.5868
eV/atom
Formation energy
0.0226
eV/atom
Corrected total energy
-21.6967
eV
Raw total energy
-21.6967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7297_spg6

Decomposition

Sr2Sb3 Ta5Sb4 SrSb

Computed at

2023-02-27 02:38:58.158049

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: agm003965519).

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 agm003965519
data_agm003965519
_cell_length_a     5.49365
_cell_length_b     3.50751
_cell_length_c     5.92940
_cell_angle_alpha  72.68123
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       109.07394
_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
  Sb1 Sb 0.00000 0.86630 0.89255 1.00000
  Sb2 Sb 0.50000 0.16341 0.29872 1.00000
  Sr1 Sr 0.00000 0.59610 0.43480 1.00000
  Ta1 Ta 0.50000 0.87419 0.87393 1.00000
Get direct link