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Sr(MgH2)3

Alexandria ALEX

Alex-ID: agm006540353 · Space group: R3m (#160)

Basic Information

Formula
Sr(MgH2)3
Alex-ID
agm006540353
Elements
3
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
122.69
ų
Cell a
5.8738
Å
Cell b
5.8738
Å
Cell c
5.8738
Å
α angle
53.85
°
β angle
53.85
°
γ angle
53.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(MgH2)3
Sr
1.00 · 10.0%
Mg
3.00 · 30.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
-0.1958
eV/atom
Corrected total energy
-27.8695
eV
Raw total energy
-27.8695
eV

Electronic Structure

Indirect band gap
0.2823
eV
Direct band gap
0.5609
eV
DOS at Fermi level
0.1216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_417_spg146

Decomposition

SrMgH4 MgH2 Mg

Computed at

2024-02-28 13:08:46.813656

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: agm006540353).

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 agm006540353
data_agm006540353
_cell_length_a     5.87378
_cell_length_b     5.87378
_cell_length_c     5.87378
_cell_angle_alpha  53.84620
_cell_angle_beta   53.84620
_cell_angle_gamma  53.84620
_cell_volume       122.68840
_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 0.12383 0.12383 0.12383 1.00000
  Mg1 Mg 0.65352 0.65352 0.65352 1.00000
  Mg2 Mg 0.33722 0.33722 0.33722 1.00000
  Mg3 Mg 0.89085 0.89085 0.89085 1.00000
  H1 H 0.06971 0.59109 0.59125 1.00000
  H2 H 0.40685 0.92869 0.40699 1.00000
  H3 H 0.40699 0.40685 0.92869 1.00000
  H4 H 0.59109 0.59125 0.06971 1.00000
  H5 H 0.59125 0.06971 0.59109 1.00000
  H6 H 0.92869 0.40699 0.40685 1.00000
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