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SrMg5H2

Alexandria ALEX

Alex-ID: agm073029670 · Space group: R32 (#155)

Basic Information

Formula
SrMg5H2
Alex-ID
agm073029670
Elements
3
Sites
8
Space group
R32 (#155)
Crystal system
trigonal
Volume
165.44
ų
Cell a
6.5774
Å
Cell b
6.5774
Å
Cell c
6.5774
Å
α angle
52.43
°
β angle
52.43
°
γ angle
52.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrMg5H2
Sr
1.00 · 12.5%
Mg
5.00 · 62.5%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2098
eV/atom
Formation energy
-0.0280
eV/atom
Corrected total energy
-16.3661
eV
Raw total energy
-16.3661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0903
eV
DOS at Fermi level
3.2663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_984_spg1

Decomposition

Mg SrH2

Computed at

2024-10-28 21:25:08

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: agm073029670).

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 agm073029670
data_agm073029670
_cell_length_a     6.57737
_cell_length_b     6.57737
_cell_length_c     6.57737
_cell_angle_alpha  52.42904
_cell_angle_beta   52.42904
_cell_angle_gamma  52.42904
_cell_volume       165.43704
_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 0.50000 1.00000
  Mg1 Mg 0.31748 0.00000 0.68252 1.00000
  Mg2 Mg 0.00000 0.68252 0.31748 1.00000
  Mg3 Mg 0.68252 0.31748 0.00000 1.00000
  Mg4 Mg 0.15962 0.15962 0.15962 1.00000
  Mg5 Mg 0.84038 0.84038 0.84038 1.00000
  H1 H 0.36075 0.36075 0.36075 1.00000
  H2 H 0.63925 0.63925 0.63925 1.00000
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