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MnGaH6Au

Alexandria ALEX

Alex-ID: agm007664904 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
MnGaH6Au
Alex-ID
agm007664904
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
82.77
ų
Cell a
5.8939
Å
Cell b
5.1689
Å
Cell c
4.3723
Å
α angle
78.52
°
β angle
116.90
°
γ angle
134.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGaH6Au
Mn
1.00 · 11.1%
Ga
1.00 · 11.1%
H
6.00 · 66.7%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1326
eV/atom
Formation energy
0.0520
eV/atom
Corrected total energy
-34.4463
eV
Raw total energy
-34.4463
eV

Electronic Structure

Indirect band gap
0.0968
eV
Direct band gap
0.2719
eV
DOS at Fermi level
1.1092
Total magnetisation
0.9999
μB

Additional Information

Prototype ID

ABCD6_127_spg1

Decomposition

MnH2 H2 Ga2Au H6Au

Computed at

2024-02-09 05:47:25

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: agm007664904).

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 agm007664904
data_agm007664904
_cell_length_a     5.89386
_cell_length_b     5.16890
_cell_length_c     4.37231
_cell_angle_alpha  78.51818
_cell_angle_beta   116.89718
_cell_angle_gamma  134.79744
_cell_volume       82.77320
_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 0.03153 0.30887 0.51534 1.00000
  Ga1 Ga 0.71065 0.98706 0.89182 1.00000
  H1 H 0.62394 0.04168 0.22498 1.00000
  H2 H 0.84873 0.90702 0.62421 1.00000
  H3 H 0.08724 0.58798 0.23223 1.00000
  H4 H 0.35238 0.50431 0.90971 1.00000
  H5 H 0.91207 0.42764 0.67866 1.00000
  H6 H 0.32515 0.35585 0.47550 1.00000
  Au1 Au 0.10818 0.87950 0.44748 1.00000
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