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MgMn2SnH6

Alexandria ALEX

Alex-ID: agm007886743 · Space group: C2/c (#15)

Basic Information

Formula
MgMn2SnH6
Alex-ID
agm007886743
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
181.66
ų
Cell a
5.5957
Å
Cell b
5.5957
Å
Cell c
6.8036
Å
α angle
73.81
°
β angle
73.81
°
γ angle
105.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn2SnH6
Mg
2.00 · 10.0%
Mn
4.00 · 20.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2042
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-86.0981
eV
Raw total energy
-86.0981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
5.2996
Total magnetisation
7.6395
μB

Additional Information

Prototype ID

ABC2D6_427_spg15

Decomposition

MnH2 Mn4H3 Mg3MnH7 SnH2

Computed at

2024-02-08 01:25:47

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: agm007886743).

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 agm007886743
data_agm007886743
_cell_length_a     5.59566
_cell_length_b     5.59566
_cell_length_c     6.80359
_cell_angle_alpha  73.81444
_cell_angle_beta   73.81444
_cell_angle_gamma  105.88600
_cell_volume       181.65571
_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 0.22432 0.77568 0.75000 1.00000
  Mg2 Mg 0.77568 0.22432 0.25000 1.00000
  Mn1 Mn 0.91492 0.78746 0.18397 1.00000
  Mn2 Mn 0.21254 0.08508 0.31603 1.00000
  Mn3 Mn 0.08508 0.21254 0.81603 1.00000
  Mn4 Mn 0.78746 0.91492 0.68397 1.00000
  Sn1 Sn 0.63604 0.36396 0.75000 1.00000
  Sn2 Sn 0.36396 0.63604 0.25000 1.00000
  H1 H 0.60596 0.02632 0.57455 1.00000
  H2 H 0.97368 0.39404 0.92545 1.00000
  H3 H 0.39404 0.97368 0.42545 1.00000
  H4 H 0.02632 0.60596 0.07455 1.00000
  H5 H 0.88050 0.86303 0.42967 1.00000
  H6 H 0.13697 0.11950 0.07033 1.00000
  H7 H 0.11950 0.13697 0.57033 1.00000
  H8 H 0.86303 0.88050 0.92967 1.00000
  H9 H 0.49202 0.72268 0.88222 1.00000
  H10 H 0.27732 0.50798 0.61778 1.00000
  H11 H 0.50798 0.27732 0.11778 1.00000
  H12 H 0.72268 0.49202 0.38222 1.00000
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