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Sr3SbAs

Alexandria ALEX

Alex-ID: agm005754146 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Sr3SbAs
Alex-ID
agm005754146
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
719.85
ų
Cell a
9.0070
Å
Cell b
8.6381
Å
Cell c
9.3671
Å
α angle
90.00
°
β angle
81.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3SbAs
Sr
12.00 · 60.0%
Sb
4.00 · 20.0%
As
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-1.0518
eV/atom
Corrected total energy
-76.3973
eV
Raw total energy
-76.3973
eV

Electronic Structure

Indirect band gap
0.5550
eV
Direct band gap
0.5550
eV
DOS at Fermi level
-0.1636
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4869_spg14

Decomposition

Sr3SbAs

Computed at

2023-07-02 21:15:07.257690

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: agm005754146).

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 agm005754146
data_agm005754146
_cell_length_a     9.00699
_cell_length_b     8.63805
_cell_length_c     9.36705
_cell_angle_alpha  89.99998
_cell_angle_beta   81.01920
_cell_angle_gamma  89.99992
_cell_volume       719.84875
_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 0.41550 0.11558 0.76858 1.00000
  Sr2 Sr 0.58450 0.88442 0.23142 1.00000
  Sr3 Sr 0.08450 0.61558 0.23142 1.00000
  Sr4 Sr 0.91550 0.38442 0.76858 1.00000
  Sr5 Sr 0.51663 0.70309 0.87015 1.00000
  Sr6 Sr 0.48337 0.29691 0.12985 1.00000
  Sr7 Sr 0.98337 0.20309 0.12985 1.00000
  Sr8 Sr 0.01663 0.79691 0.87015 1.00000
  Sr9 Sr 0.77945 0.00504 0.55491 1.00000
  Sr10 Sr 0.22055 0.99496 0.44509 1.00000
  Sr11 Sr 0.72055 0.50504 0.44509 1.00000
  Sr12 Sr 0.27945 0.49496 0.55491 1.00000
  Sb1 Sb 0.73507 0.06533 0.91386 1.00000
  Sb2 Sb 0.26493 0.93467 0.08614 1.00000
  Sb3 Sb 0.76493 0.56533 0.08614 1.00000
  Sb4 Sb 0.23507 0.43467 0.91386 1.00000
  As1 As 0.48856 0.78312 0.55746 1.00000
  As2 As 0.51144 0.21688 0.44254 1.00000
  As3 As 0.01144 0.28313 0.44254 1.00000
  As4 As 0.98856 0.71688 0.55746 1.00000
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