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SrH4O3

Alexandria ALEX

Alex-ID: agm003220768 · Space group: Pmc2_1 (#26)

Basic Information

Formula
SrH4O3
Alex-ID
agm003220768
Elements
3
Sites
16
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
154.64
ų
Cell a
3.6984
Å
Cell b
6.2034
Å
Cell c
6.7401
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH4O3
H
8.00 · 50.0%
O
6.00 · 37.5%
Sr
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-1.8761
eV/atom
Corrected total energy
-89.0643
eV
Raw total energy
-84.8505
eV

Electronic Structure

Indirect band gap
4.4758
eV
Direct band gap
4.4946
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0036
μB

Additional Information

Prototype ID

AB3C4_113_spg26

Decomposition

Sr(HO)2 H2O

Computed at

2021-12-06 07:35:24.776980

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: agm003220768).

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 agm003220768
data_agm003220768
_cell_length_a     3.69839
_cell_length_b     6.20337
_cell_length_c     6.74014
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.63559
_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
  H1 H 0.20927 0.88082 0.32997 1.00000
  H2 H 0.79073 0.11918 0.82997 1.00000
  H3 H 0.20927 0.11918 0.82997 1.00000
  H4 H 0.79073 0.88082 0.32997 1.00000
  H5 H 0.50000 0.03243 0.10497 1.00000
  H6 H 0.50000 0.96757 0.60497 1.00000
  H7 H 0.50000 0.70437 0.09731 1.00000
  H8 H 0.50000 0.29563 0.59731 1.00000
  O1 O 0.00000 0.78682 0.37540 1.00000
  O2 O 0.00000 0.21318 0.87540 1.00000
  O3 O 0.50000 0.06039 0.24740 1.00000
  O4 O 0.50000 0.93961 0.74740 1.00000
  O5 O 0.50000 0.56251 0.03462 1.00000
  O6 O 0.50000 0.43749 0.53462 1.00000
  Sr1 Sr 0.00000 0.37096 0.24915 1.00000
  Sr2 Sr 0.00000 0.62904 0.74915 1.00000
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