Navigation

HEAS Data Platform · Materials Science Database

Sr4BeSb4

Alexandria ALEX

Alex-ID: agm006038772 · Space group: P4_2/nmc (#137)

Basic Information

Formula
Sr4BeSb4
Alex-ID
agm006038772
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
607.83
ų
Cell a
6.8076
Å
Cell b
9.4492
Å
Cell c
9.4492
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4BeSb4
Sr
8.00 · 44.4%
Be
2.00 · 11.1%
Sb
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0870
eV/atom
Formation energy
-0.7715
eV/atom
Corrected total energy
-67.8346
eV
Raw total energy
-67.8346
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
15.9723
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C4_221_spg137

Decomposition

Be SrSb

Computed at

2023-08-10 21:02:59.360838

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: agm006038772).

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 agm006038772
data_agm006038772
_cell_length_a     6.80760
_cell_length_b     9.44918
_cell_length_c     9.44918
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       607.83013
_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 0.30427 0.26293 0.99973 1.00000
  Sr2 Sr 0.80427 0.50027 0.76293 1.00000
  Sr3 Sr 0.30427 0.73707 0.00027 1.00000
  Sr4 Sr 0.19573 0.23707 0.50027 1.00000
  Sr5 Sr 0.69573 0.99973 0.73707 1.00000
  Sr6 Sr 0.19573 0.76293 0.49973 1.00000
  Sr7 Sr 0.80427 0.49973 0.23707 1.00000
  Sr8 Sr 0.69573 0.00027 0.26293 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.69648 0.72949 0.49970 1.00000
  Sb2 Sb 0.69648 0.27051 0.50030 1.00000
  Sb3 Sb 0.19648 0.99970 0.77051 1.00000
  Sb4 Sb 0.80352 0.22949 0.99970 1.00000
  Sb5 Sb 0.80352 0.77051 0.00030 1.00000
  Sb6 Sb 0.30352 0.49970 0.27051 1.00000
  Sb7 Sb 0.30352 0.50030 0.72949 1.00000
  Sb8 Sb 0.19648 0.00030 0.22949 1.00000
Get direct link