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Mg2Sn2H5

Alexandria ALEX

Alex-ID: agm007309781 · Space group: Ima2 (#46)

Basic Information

Formula
Mg2Sn2H5
Alex-ID
agm007309781
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
254.75
ų
Cell a
11.5075
Å
Cell b
11.5075
Å
Cell c
11.5075
Å
α angle
154.90
°
β angle
156.77
°
γ angle
34.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Sn2H5
Mg
4.00 · 22.2%
Sn
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2798
eV/atom
Formation energy
0.0850
eV/atom
Corrected total energy
-53.2579
eV
Raw total energy
-53.2579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1315
eV
DOS at Fermi level
3.3420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_208_spg74

Decomposition

MgH6 Sn MgH2

Computed at

2024-02-10 16:48:04

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: agm007309781).

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 agm007309781
data_agm007309781
_cell_length_a     11.50749
_cell_length_b     11.50749
_cell_length_c     11.50749
_cell_angle_alpha  154.89935
_cell_angle_beta   156.76558
_cell_angle_gamma  34.46597
_cell_volume       254.74619
_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 0.12362 0.54153 0.41507 1.00000
  Mg2 Mg 0.87638 0.29145 0.41791 1.00000
  Mg3 Mg 0.62646 0.04153 0.41791 1.00000
  Mg4 Mg 0.37354 0.79145 0.41507 1.00000
  Sn1 Sn 0.00000 0.79453 0.79453 1.00000
  Sn2 Sn 0.50000 0.29453 0.79453 1.00000
  Sn3 Sn 0.18353 0.28579 0.96932 1.00000
  Sn4 Sn 0.81647 0.78579 0.10227 1.00000
  H1 H 0.68668 0.94293 0.92503 1.00000
  H2 H 0.31332 0.23835 0.25625 1.00000
  H3 H 0.51789 0.44293 0.25625 1.00000
  H4 H 0.48211 0.73835 0.92503 1.00000
  H5 H 0.76030 0.33309 0.90847 1.00000
  H6 H 0.23970 0.14817 0.57279 1.00000
  H7 H 0.92462 0.83309 0.57279 1.00000
  H8 H 0.07538 0.64817 0.90847 1.00000
  H9 H 0.53545 0.08814 0.12360 1.00000
  H10 H 0.46455 0.58814 0.55269 1.00000
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