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MgSnHO

Alexandria ALEX

Alex-ID: agm002082467 · Space group: Amm2 (#38)

Basic Information

Formula
MgSnHO
Alex-ID
agm002082467
Elements
4
Sites
4
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
59.10
ų
Cell a
2.9783
Å
Cell b
3.0289
Å
Cell c
6.7102
Å
α angle
90.00
°
β angle
102.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSnHO
Mg
1.00 · 25.0%
Sn
1.00 · 25.0%
H
1.00 · 25.0%
O
1.00 · 25.0%

Energy & Stability

Energy above hull
0.3403
eV/atom
Formation energy
-1.2030
eV/atom
Corrected total energy
-18.6074
eV
Raw total energy
-17.9051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7206
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_909_spg1

Decomposition

SnH2 MgO Sn

Computed at

2021-11-09 11:06:30.190063

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: agm002082467).

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 agm002082467
data_agm002082467
_cell_length_a     2.97827
_cell_length_b     3.02888
_cell_length_c     6.71024
_cell_angle_alpha  90.00000
_cell_angle_beta   102.49327
_cell_angle_gamma  90.00000
_cell_volume       59.09867
_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 0.57524 0.50000 0.31371 1.00000
  Sn1 Sn 0.29725 0.50000 0.73635 1.00000
  H1 H 0.95521 0.00000 0.07407 1.00000
  O1 O 0.03129 0.00000 0.22692 1.00000
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