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Sr2Sb

Alexandria ALEX

Alex-ID: agm005481045 · Space group: Cmcm (#63)

Basic Information

Formula
Sr2Sb
Alex-ID
agm005481045
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
217.32
ų
Cell a
9.0200
Å
Cell b
9.0200
Å
Cell c
5.3742
Å
α angle
90.00
°
β angle
90.00
°
γ angle
150.20
°

Composition

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

Energy & Stability

Energy above hull
0.2047
eV/atom
Formation energy
-0.6837
eV/atom
Corrected total energy
-19.1050
eV
Raw total energy
-19.1050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
1.3581
Total magnetisation
1.8618
μB

Additional Information

Prototype ID

AB2_3_spg63

Decomposition

Sr5Sb3 Sr

Computed at

2023-03-21 23:36:39.760301

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: agm005481045).

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 agm005481045
data_agm005481045
_cell_length_a     9.02005
_cell_length_b     9.02005
_cell_length_c     5.37420
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  150.19690
_cell_volume       217.32322
_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 0.43181 0.56819 0.25000 1.00000
  Sr2 Sr 0.56819 0.43181 0.75000 1.00000
  Sr3 Sr 0.74357 0.25643 0.25000 1.00000
  Sr4 Sr 0.25643 0.74357 0.75000 1.00000
  Sb1 Sb 0.10427 0.89573 0.25000 1.00000
  Sb2 Sb 0.89573 0.10427 0.75000 1.00000
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