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MgIn(H3Au)2

Alexandria ALEX

Alex-ID: agm007706692 · Space group: C2/m (#12)

Basic Information

Formula
MgIn(H3Au)2
Alex-ID
agm007706692
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.12
ų
Cell a
6.0844
Å
Cell b
6.0844
Å
Cell c
7.1621
Å
α angle
72.88
°
β angle
72.88
°
γ angle
85.93
°

Composition

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

Energy & Stability

Energy above hull
0.2241
eV/atom
Formation energy
0.0491
eV/atom
Corrected total energy
-59.7336
eV
Raw total energy
-59.7336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
3.5710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2378_spg12

Decomposition

MgH6 MgAu3 InAu H6Au

Computed at

2024-02-09 01:25:05

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: agm007706692).

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 agm007706692
data_agm007706692
_cell_length_a     6.08443
_cell_length_b     6.08443
_cell_length_c     7.16211
_cell_angle_alpha  72.87606
_cell_angle_beta   72.87606
_cell_angle_gamma  85.93268
_cell_volume       242.12113
_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 0.75022 0.24978 0.75000 1.00000
  Mg2 Mg 0.24978 0.75022 0.25000 1.00000
  In1 In 0.25004 0.74996 0.75000 1.00000
  In2 In 0.74996 0.25004 0.25000 1.00000
  H1 H 0.81658 0.02181 0.59831 1.00000
  H2 H 0.97819 0.18342 0.90169 1.00000
  H3 H 0.18342 0.97819 0.40169 1.00000
  H4 H 0.02181 0.81658 0.09831 1.00000
  H5 H 0.80942 0.69061 0.49982 1.00000
  H6 H 0.30939 0.19058 0.00018 1.00000
  H7 H 0.19058 0.30939 0.50018 1.00000
  H8 H 0.69061 0.80942 0.99982 1.00000
  H9 H 0.68342 0.47805 0.90142 1.00000
  H10 H 0.52195 0.31658 0.59858 1.00000
  H11 H 0.31658 0.52195 0.09858 1.00000
  H12 H 0.47805 0.68342 0.40142 1.00000
  Au1 Au 0.74996 0.75008 0.24986 1.00000
  Au2 Au 0.24992 0.25004 0.25014 1.00000
  Au3 Au 0.25004 0.24992 0.75014 1.00000
  Au4 Au 0.75008 0.74996 0.74986 1.00000
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