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MgSn(H3Au)2

Alexandria ALEX

Alex-ID: agm007757367 · Space group: C2/c (#15)

Basic Information

Formula
MgSn(H3Au)2
Alex-ID
agm007757367
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
250.87
ų
Cell a
6.6401
Å
Cell b
6.6401
Å
Cell c
8.4892
Å
α angle
56.20
°
β angle
56.20
°
γ angle
81.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgSn(H3Au)2
Mg
2.00 · 10.0%
Sn
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2142
eV/atom
Formation energy
0.0436
eV/atom
Corrected total energy
-62.3088
eV
Raw total energy
-62.3088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1441
eV
DOS at Fermi level
2.9840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_559_spg15

Decomposition

MgAu3 MgH6 SnAu H6Au

Computed at

2024-02-09 04:22:33

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: agm007757367).

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 agm007757367
data_agm007757367
_cell_length_a     6.64014
_cell_length_b     6.64014
_cell_length_c     8.48920
_cell_angle_alpha  56.20491
_cell_angle_beta   56.20491
_cell_angle_gamma  81.78617
_cell_volume       250.87148
_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 0.62304 0.37696 0.25000 1.00000
  Mg2 Mg 0.37696 0.62304 0.75000 1.00000
  Sn1 Sn 0.18075 0.81925 0.25000 1.00000
  Sn2 Sn 0.81925 0.18075 0.75000 1.00000
  H1 H 0.87599 0.85487 0.25356 1.00000
  H2 H 0.14513 0.12401 0.24644 1.00000
  H3 H 0.12401 0.14513 0.74644 1.00000
  H4 H 0.85487 0.87599 0.75356 1.00000
  H5 H 0.76548 0.71664 0.11053 1.00000
  H6 H 0.28336 0.23452 0.38947 1.00000
  H7 H 0.23452 0.28336 0.88947 1.00000
  H8 H 0.71664 0.76548 0.61053 1.00000
  H9 H 0.41627 0.90502 0.45105 1.00000
  H10 H 0.09498 0.58373 0.04895 1.00000
  H11 H 0.58373 0.09498 0.54895 1.00000
  H12 H 0.90502 0.41627 0.95105 1.00000
  Au1 Au 0.79982 0.58973 0.78829 1.00000
  Au2 Au 0.41027 0.20018 0.71171 1.00000
  Au3 Au 0.20018 0.41027 0.21171 1.00000
  Au4 Au 0.58973 0.79982 0.28829 1.00000
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