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Sr(HO)2

Alexandria ALEX

Alex-ID: agm074793243 · Space group: P6_2 (#171)

Basic Information

Formula
Sr(HO)2
Alex-ID
agm074793243
Elements
3
Sites
15
Space group
P6_2 (#171)
Crystal system
hexagonal
Volume
208.01
ų
Cell a
3.7670
Å
Cell b
7.9833
Å
Cell c
7.9870
Å
α angle
120.00
°
β angle
89.70
°
γ angle
90.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(HO)2
Sr
3.00 · 20.0%
H
6.00 · 40.0%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-2.1352
eV/atom
Corrected total energy
-86.2848
eV
Raw total energy
-82.0711
eV

Electronic Structure

Indirect band gap
3.4531
eV
Direct band gap
3.7001
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5916_spg171

Decomposition

Sr(HO)2

Computed at

2025-02-27 07:26:18

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: agm074793243).

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 agm074793243
data_agm074793243
_cell_length_a     3.76703
_cell_length_b     7.98331
_cell_length_c     7.98705
_cell_angle_alpha  119.99969
_cell_angle_beta   89.70287
_cell_angle_gamma  90.62451
_cell_volume       208.00516
_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 0.08683 0.00068 0.50091 1.00000
  Sr2 Sr 0.75316 0.50066 0.50099 1.00000
  Sr3 Sr 0.41968 0.50110 0.00106 1.00000
  H1 H 0.81640 0.85761 0.15337 1.00000
  H2 H 0.47225 0.84257 0.70001 1.00000
  H3 H 0.14608 0.29556 0.14682 1.00000
  H4 H 0.80621 0.14540 0.84636 1.00000
  H5 H 0.48439 0.14845 0.29387 1.00000
  H6 H 0.14387 0.70184 0.85841 1.00000
  O1 O 0.59172 0.85192 0.59593 1.00000
  O2 O 0.26190 0.40527 0.25658 1.00000
  O3 O 0.93346 0.74590 0.14695 1.00000
  O4 O 0.59986 0.14744 0.40256 1.00000
  O5 O 0.26262 0.59839 0.74530 1.00000
  O6 O 0.92431 0.25721 0.85088 1.00000
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