Navigation

HEAS Data Platform · Materials Science Database

SrReH8

Alexandria ALEX

Alex-ID: agm080992044 · Space group: Cm (#8)

Basic Information

Formula
SrReH8
Alex-ID
agm080992044
Elements
3
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
94.48
ų
Cell a
5.1513
Å
Cell b
5.2388
Å
Cell c
5.2282
Å
α angle
59.89
°
β angle
54.44
°
γ angle
59.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrReH8
Sr
1.00 · 10.0%
Re
1.00 · 10.0%
H
8.00 · 80.0%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-0.2785
eV/atom
Corrected total energy
-42.8401
eV
Raw total energy
-42.8401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7232
eV
DOS at Fermi level
0.8964
Total magnetisation
0.7955
μB

Additional Information

Prototype ID

ABC8_53_spg148

Decomposition

SrReH9 Re SrH2

Computed at

2025-02-24 12:35:33

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: agm080992044).

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 agm080992044
data_agm080992044
_cell_length_a     5.15128
_cell_length_b     5.23877
_cell_length_c     5.22821
_cell_angle_alpha  59.89496
_cell_angle_beta   54.44314
_cell_angle_gamma  59.44547
_cell_volume       94.47607
_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 0.39363 0.54149 0.62227 1.00000
  Re1 Re 0.83356 0.09673 0.07315 1.00000
  H1 H 0.49369 0.05725 0.13608 1.00000
  H2 H 0.08092 0.87832 0.26885 1.00000
  H3 H 0.91485 0.71098 0.15704 1.00000
  H4 H 0.49101 0.41072 0.13615 1.00000
  H5 H 0.91173 0.04849 0.73349 1.00000
  H6 H 0.56006 0.02676 0.48616 1.00000
  H7 H 0.91010 0.40661 0.73255 1.00000
  H8 H 0.91045 0.32266 0.15426 1.00000
Get direct link