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SrMg3H8

Alexandria ALEX

Alex-ID: agm007455291 · Space group: C2/m (#12)

Basic Information

Formula
SrMg3H8
Alex-ID
agm007455291
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.65
ų
Cell a
6.4598
Å
Cell b
6.4598
Å
Cell c
4.6938
Å
α angle
66.94
°
β angle
66.94
°
γ angle
44.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg3H8
Sr
1.00 · 8.3%
Mg
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-0.3014
eV/atom
Corrected total energy
-36.0085
eV
Raw total energy
-36.0085
eV

Electronic Structure

Indirect band gap
1.5472
eV
Direct band gap
2.0570
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_216_spg71

Decomposition

SrMgH4 MgH2

Computed at

2024-02-07 15:28:39

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: agm007455291).

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 agm007455291
data_agm007455291
_cell_length_a     6.45976
_cell_length_b     6.45976
_cell_length_c     4.69376
_cell_angle_alpha  66.93523
_cell_angle_beta   66.93523
_cell_angle_gamma  44.15855
_cell_volume       123.65336
_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 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.76291 0.76291 0.21531 1.00000
  Mg2 Mg 0.23709 0.23709 0.78469 1.00000
  Mg3 Mg 0.00000 0.00000 0.50000 1.00000
  H1 H 0.07725 0.07725 0.77282 1.00000
  H2 H 0.29163 0.29163 0.34316 1.00000
  H3 H 0.92275 0.92275 0.22718 1.00000
  H4 H 0.70837 0.70837 0.65684 1.00000
  H5 H 0.87783 0.37851 0.20412 1.00000
  H6 H 0.12217 0.62149 0.79588 1.00000
  H7 H 0.37851 0.87783 0.20412 1.00000
  H8 H 0.62149 0.12217 0.79588 1.00000
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