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SrH

Alexandria ALEX

Alex-ID: agm007373601 · Space group: C2/m (#12)

Basic Information

Formula
SrH
Alex-ID
agm007373601
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.82
ų
Cell a
7.2020
Å
Cell b
7.2020
Å
Cell c
12.3163
Å
α angle
64.30
°
β angle
64.30
°
γ angle
33.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrH
Sr
6.00 · 50.0%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.4275
eV/atom
Corrected total energy
-34.7061
eV
Raw total energy
-34.7061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0156
eV
DOS at Fermi level
6.9678
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_11312_spg12

Decomposition

SrH2 Sr

Computed at

2024-03-17 00:52:43.522159

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: agm007373601).

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 agm007373601
data_agm007373601
_cell_length_a     7.20195
_cell_length_b     7.20195
_cell_length_c     12.31629
_cell_angle_alpha  64.29998
_cell_angle_beta   64.29998
_cell_angle_gamma  33.18576
_cell_volume       311.81646
_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 0.51215 0.51215 0.76709 1.00000
  Sr2 Sr 0.48785 0.48785 0.23291 1.00000
  Sr3 Sr 0.83244 0.83244 0.07512 1.00000
  Sr4 Sr 0.16756 0.16756 0.92488 1.00000
  Sr5 Sr 0.83573 0.83573 0.58799 1.00000
  Sr6 Sr 0.16427 0.16427 0.41201 1.00000
  H1 H 0.33696 0.33696 0.95458 1.00000
  H2 H 0.00480 0.00480 0.88257 1.00000
  H3 H 0.67822 0.67822 0.79673 1.00000
  H4 H 0.32178 0.32178 0.20327 1.00000
  H5 H 0.99520 0.99520 0.11743 1.00000
  H6 H 0.66304 0.66304 0.04542 1.00000
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