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Sr2Sb

Alexandria ALEX

Alex-ID: agm005447835 · Space group: Imma (#74)

Basic Information

Formula
Sr2Sb
Alex-ID
agm005447835
Elements
2
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
259.24
ų
Cell a
15.7712
Å
Cell b
15.7712
Å
Cell c
15.7712
Å
α angle
165.73
°
β angle
164.45
°
γ angle
21.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Sb
Sr
4.00 · 66.7%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2820
eV/atom
Formation energy
-0.6064
eV/atom
Corrected total energy
-18.6413
eV
Raw total energy
-18.6413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
4.5453
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2_2797_spg74

Decomposition

Sr5Sb3 Sr

Computed at

2023-03-23 00:07:26.556704

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: agm005447835).

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 agm005447835
data_agm005447835
_cell_length_a     15.77122
_cell_length_b     15.77122
_cell_length_c     15.77122
_cell_angle_alpha  165.72859
_cell_angle_beta   164.44767
_cell_angle_gamma  21.16813
_cell_volume       259.24055
_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 0.31437 0.06437 0.25000 1.00000
  Sr2 Sr 0.68563 0.93563 0.75000 1.00000
  Sr3 Sr 0.43432 0.18432 0.25000 1.00000
  Sr4 Sr 0.56568 0.81568 0.75000 1.00000
  Sb1 Sb 0.87452 0.62452 0.25000 1.00000
  Sb2 Sb 0.12548 0.37548 0.75000 1.00000
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