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Sr3Mg2H7

Alexandria ALEX

Alex-ID: agm006367378 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr3Mg2H7
Alex-ID
agm006367378
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
188.10
ų
Cell a
12.9842
Å
Cell b
12.9842
Å
Cell c
12.9842
Å
α angle
162.95
°
β angle
162.95
°
γ angle
24.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Mg2H7
Sr
3.00 · 25.0%
Mg
2.00 · 16.7%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1775
eV/atom
Formation energy
-0.3390
eV/atom
Corrected total energy
-35.0039
eV
Raw total energy
-35.0039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7907
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_272_spg10

Decomposition

SrMgH4 Mg SrH2

Computed at

2024-02-24 18:39:14

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: agm006367378).

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 agm006367378
data_agm006367378
_cell_length_a     12.98418
_cell_length_b     12.98418
_cell_length_c     12.98418
_cell_angle_alpha  162.95201
_cell_angle_beta   162.95201
_cell_angle_gamma  24.20015
_cell_volume       188.09657
_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 0.31243 0.31243 0.00000 1.00000
  Sr2 Sr 0.68757 0.68757 0.00000 1.00000
  Sr3 Sr 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.08318 0.08318 0.00000 1.00000
  Mg2 Mg 0.91682 0.91682 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.43243 0.93243 0.50000 1.00000
  H3 H 0.93243 0.43243 0.50000 1.00000
  H4 H 0.56757 0.06757 0.50000 1.00000
  H5 H 0.06757 0.56757 0.50000 1.00000
  H6 H 0.15737 0.15737 0.00000 1.00000
  H7 H 0.84263 0.84263 0.00000 1.00000
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