Navigation

HEAS Data Platform · Materials Science Database

Ba3(SrSb2)2

Alexandria ALEX

Alex-ID: agm030034584 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba3(SrSb2)2
Alex-ID
agm030034584
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
708.86
ų
Cell a
8.9186
Å
Cell b
9.0332
Å
Cell c
9.5622
Å
α angle
90.00
°
β angle
113.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(SrSb2)2
Ba
6.00 · 33.3%
Sr
4.00 · 22.2%
Sb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.0424
eV/atom
Corrected total energy
-70.0376
eV
Raw total energy
-70.0376
eV

Electronic Structure

Indirect band gap
0.4123
eV
Direct band gap
0.5249
eV
DOS at Fermi level
-0.4258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_216_spg64

Decomposition

Ba2Sr3Sb4 Ba5Sb4

Computed at

2025-03-13 01:19:15

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: agm030034584).

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 agm030034584
data_agm030034584
_cell_length_a     8.91859
_cell_length_b     9.03318
_cell_length_c     9.56219
_cell_angle_alpha  90.00000
_cell_angle_beta   113.05021
_cell_angle_gamma  90.00000
_cell_volume       708.85640
_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
  Ba1 Ba 0.00000 0.50000 0.00000 1.00000
  Ba2 Ba 0.50000 0.00000 0.00000 1.00000
  Ba3 Ba 0.05086 0.81652 0.68443 1.00000
  Ba4 Ba 0.44914 0.31652 0.31557 1.00000
  Ba5 Ba 0.94914 0.18348 0.31557 1.00000
  Ba6 Ba 0.55086 0.68348 0.68443 1.00000
  Sr1 Sr 0.21835 0.34918 0.71943 1.00000
  Sr2 Sr 0.28165 0.84918 0.28057 1.00000
  Sr3 Sr 0.78165 0.65082 0.28057 1.00000
  Sr4 Sr 0.71835 0.15082 0.71943 1.00000
  Sb1 Sb 0.82145 0.45763 0.59305 1.00000
  Sb2 Sb 0.67855 0.95763 0.40695 1.00000
  Sb3 Sb 0.17855 0.54237 0.40695 1.00000
  Sb4 Sb 0.32145 0.04237 0.59305 1.00000
  Sb5 Sb 0.11501 0.11673 0.00544 1.00000
  Sb6 Sb 0.38499 0.61673 0.99456 1.00000
  Sb7 Sb 0.88499 0.88327 0.99456 1.00000
  Sb8 Sb 0.61501 0.38327 0.00544 1.00000
Get direct link