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Sr(HO)2

Alexandria ALEX

Alex-ID: agm002153128 · Space group: C2 (#5)

Basic Information

Formula
Sr(HO)2
Alex-ID
agm002153128
Elements
3
Sites
5
Space group
C2 (#5)
Crystal system
monoclinic
Volume
63.66
ų
Cell a
3.8248
Å
Cell b
3.9212
Å
Cell c
4.9267
Å
α angle
81.89
°
β angle
90.00
°
γ angle
60.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(HO)2
Sr
1.00 · 20.0%
O
2.00 · 40.0%
H
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-2.1715
eV/atom
Corrected total energy
-28.9428
eV
Raw total energy
-27.5382
eV

Electronic Structure

Indirect band gap
4.0901
eV
Direct band gap
4.1874
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_161_spg5

Decomposition

Sr(HO)2

Computed at

2018-05-24 09:56:15

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: agm002153128).

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 agm002153128
data_agm002153128
_cell_length_a     3.82476
_cell_length_b     3.92115
_cell_length_c     4.92674
_cell_angle_alpha  81.88795
_cell_angle_beta   90.00059
_cell_angle_gamma  60.81125
_cell_volume       63.65782
_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 0.94825 0.01110 0.02527 1.00000
  O1 O 0.66415 0.60762 0.27599 1.00000
  O2 O 0.26046 0.41467 0.77477 1.00000
  H1 H 0.56868 0.57334 0.45702 1.00000
  H2 H 0.13071 0.44893 0.59376 1.00000
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