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MnH8Au3

Alexandria ALEX

Alex-ID: agm007199443 · Space group: P-1 (#2)

Basic Information

Formula
MnH8Au3
Alex-ID
agm007199443
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
127.65
ų
Cell a
5.3584
Å
Cell b
4.9944
Å
Cell c
5.4703
Å
α angle
112.30
°
β angle
102.14
°
γ angle
99.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH8Au3
Mn
1.00 · 8.3%
H
8.00 · 66.7%
Au
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2195
eV/atom
Formation energy
0.1731
eV/atom
Corrected total energy
-42.8426
eV
Raw total energy
-42.8426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0268
eV
DOS at Fermi level
1.6611
Total magnetisation
3.2700
μB

Additional Information

Prototype ID

AB3C8_216_spg71

Decomposition

H6Au MnH2 MnAu4

Computed at

2024-01-28 16:12:39.972899

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: agm007199443).

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 agm007199443
data_agm007199443
_cell_length_a     5.35842
_cell_length_b     4.99441
_cell_length_c     5.47031
_cell_angle_alpha  112.30065
_cell_angle_beta   102.14049
_cell_angle_gamma  99.25585
_cell_volume       127.64560
_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
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  H1 H 0.29266 0.11811 0.94052 1.00000
  H2 H 0.29142 0.72113 0.47073 1.00000
  H3 H 0.70734 0.88189 0.05948 1.00000
  H4 H 0.03536 0.38043 0.16936 1.00000
  H5 H 0.96464 0.61957 0.83064 1.00000
  H6 H 0.31012 0.46734 0.67007 1.00000
  H7 H 0.68988 0.53266 0.32993 1.00000
  H8 H 0.70858 0.27887 0.52927 1.00000
  Au1 Au 0.28647 0.09362 0.58830 1.00000
  Au2 Au 0.71353 0.90638 0.41170 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
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