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Sr(SbH2)4

Alexandria ALEX

Alex-ID: agm097810102 · Space group: P1 (#1)

Basic Information

Formula
Sr(SbH2)4
Alex-ID
agm097810102
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
216.54
ų
Cell a
6.3842
Å
Cell b
6.4579
Å
Cell c
6.0013
Å
α angle
89.84
°
β angle
118.93
°
γ angle
90.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(SbH2)4
Sr
1.00 · 7.7%
Sb
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0800
eV/atom
Formation energy
-0.1371
eV/atom
Corrected total energy
-45.8794
eV
Raw total energy
-45.8794
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0491
eV
DOS at Fermi level
1.5472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_525_spg69

Decomposition

SrSb Sr2Sb3 SbH3

Computed at

2025-06-16 01:55:36

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: agm097810102).

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 agm097810102
data_agm097810102
_cell_length_a     6.38424
_cell_length_b     6.45787
_cell_length_c     6.00126
_cell_angle_alpha  89.84062
_cell_angle_beta   118.92565
_cell_angle_gamma  90.76777
_cell_volume       216.53545
_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 0.99272 0.40685 0.03793 1.00000
  Sb1 Sb 0.98374 0.91185 0.78110 1.00000
  Sb2 Sb 0.50991 0.13080 0.53750 1.00000
  Sb3 Sb 0.50930 0.02405 0.04197 1.00000
  Sb4 Sb 0.03221 0.91481 0.30525 1.00000
  H1 H 0.59373 0.62962 0.86472 1.00000
  H2 H 0.39847 0.62724 0.20631 1.00000
  H3 H 0.20610 0.38668 0.76043 1.00000
  H4 H 0.78308 0.40163 0.31588 1.00000
  H5 H 0.16124 0.49912 0.73464 1.00000
  H6 H 0.83708 0.51245 0.34440 1.00000
  H7 H 0.55921 0.52871 0.78549 1.00000
  H8 H 0.43322 0.52621 0.28438 1.00000
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