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Mg3Sn2H

Alexandria ALEX

Alex-ID: agm003417841 · Space group: C2/c (#15)

Basic Information

Formula
Mg3Sn2H
Alex-ID
agm003417841
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
247.80
ų
Cell a
5.7756
Å
Cell b
6.7546
Å
Cell c
7.2167
Å
α angle
104.79
°
β angle
113.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3Sn2H
Mg
6.00 · 50.0%
Sn
4.00 · 33.3%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1231
eV/atom
Formation energy
-0.0648
eV/atom
Corrected total energy
-32.8355
eV
Raw total energy
-32.8355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1034_spg15

Decomposition

Mg2Sn Sn MgH2

Computed at

2022-02-13 08:23:51.525504

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: agm003417841).

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 agm003417841
data_agm003417841
_cell_length_a     5.77555
_cell_length_b     6.75462
_cell_length_c     7.21670
_cell_angle_alpha  104.78731
_cell_angle_beta   113.58769
_cell_angle_gamma  90.00000
_cell_volume       247.80474
_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
  Mg1 Mg 0.38630 0.25000 1.00000 1.00000
  Mg2 Mg 0.61370 0.75000 0.00000 1.00000
  Mg3 Mg 0.21692 0.96284 0.24074 1.00000
  Mg4 Mg 0.97618 0.53716 0.75926 1.00000
  Mg5 Mg 0.02382 0.46284 0.24074 1.00000
  Mg6 Mg 0.78308 0.03716 0.75926 1.00000
  Sn1 Sn 0.58450 0.63160 0.36532 1.00000
  Sn2 Sn 0.78082 0.13160 0.36532 1.00000
  Sn3 Sn 0.21918 0.86840 0.63468 1.00000
  Sn4 Sn 0.41550 0.36840 0.63468 1.00000
  H1 H 0.95957 0.75000 0.00000 1.00000
  H2 H 0.04043 0.25000 1.00000 1.00000
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