Navigation

HEAS Data Platform · Materials Science Database

SrH

Alexandria ALEX

Alex-ID: agm004467014 · Space group: Pmmn (#59)

Basic Information

Formula
SrH
Alex-ID
agm004467014
Elements
2
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
303.52
ų
Cell a
4.0925
Å
Cell b
6.0352
Å
Cell c
12.2889
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
-0.3616
eV/atom
Corrected total energy
-33.9148
eV
Raw total energy
-33.9148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
6.0873
Total magnetisation
2.5692
μB

Additional Information

Prototype ID

AB_2157_spg59

Decomposition

SrH2 Sr

Computed at

2022-05-30 06:45:25.398708

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: agm004467014).

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 agm004467014
data_agm004467014
_cell_length_a     4.09249
_cell_length_b     6.03519
_cell_length_c     12.28890
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       303.52298
_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 0.00000 0.78501 0.83536 1.00000
  Sr2 Sr 0.50000 0.21499 0.66464 1.00000
  Sr3 Sr 0.50000 0.21499 0.33536 1.00000
  Sr4 Sr 0.00000 0.78501 0.16464 1.00000
  Sr5 Sr 0.00000 0.71802 0.50000 1.00000
  Sr6 Sr 0.50000 0.28198 0.00000 1.00000
  H1 H 0.00000 0.98169 0.65641 1.00000
  H2 H 0.50000 0.01831 0.84359 1.00000
  H3 H 0.50000 0.01831 0.15641 1.00000
  H4 H 0.00000 0.98169 0.34359 1.00000
  H5 H 0.00000 0.53316 0.00000 1.00000
  H6 H 0.50000 0.46684 0.50000 1.00000
Get direct link