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Sr(Sb2H)4

Alexandria ALEX

Alex-ID: agm097526224 · Space group: P1 (#1)

Basic Information

Formula
Sr(Sb2H)4
Alex-ID
agm097526224
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
325.04
ų
Cell a
4.3495
Å
Cell b
9.5978
Å
Cell c
8.7397
Å
α angle
63.02
°
β angle
90.33
°
γ angle
91.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Sb2H)4
Sr
1.00 · 7.7%
Sb
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2195
eV/atom
Formation energy
0.0324
eV/atom
Corrected total energy
-47.2064
eV
Raw total energy
-47.2064
eV

Electronic Structure

Indirect band gap
0.1819
eV
Direct band gap
0.2187
eV
DOS at Fermi level
1.3257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2147_spg1

Decomposition

SrSb2 SbH3 Sb

Computed at

2025-06-16 00:04:13

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: agm097526224).

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 agm097526224
data_agm097526224
_cell_length_a     4.34947
_cell_length_b     9.59780
_cell_length_c     8.73971
_cell_angle_alpha  63.02196
_cell_angle_beta   90.32817
_cell_angle_gamma  91.36080
_cell_volume       325.04309
_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 0.34700 0.99723 0.12029 1.00000
  Sb1 Sb 0.80509 0.34416 0.96814 1.00000
  Sb2 Sb 0.30755 0.55992 0.15947 1.00000
  Sb3 Sb 0.27959 0.78705 0.57787 1.00000
  Sb4 Sb 0.79062 0.18701 0.59817 1.00000
  Sb5 Sb 0.81084 0.66671 0.30830 1.00000
  Sb6 Sb 0.29151 0.21658 0.36324 1.00000
  Sb7 Sb 0.31018 0.45055 0.71579 1.00000
  Sb8 Sb 0.70957 0.84972 0.79424 1.00000
  H1 H 0.84821 0.00877 0.01382 1.00000
  H2 H 0.81301 0.51292 0.99935 1.00000
  H3 H 0.80647 0.49749 0.50765 1.00000
  H4 H 0.38036 0.92189 0.87367 1.00000
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