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MnH6OsAu

Alexandria ALEX

Alex-ID: agm007100576 · Space group: P1 (#1)

Basic Information

Formula
MnH6OsAu
Alex-ID
agm007100576
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
112.08
ų
Cell a
4.4299
Å
Cell b
5.4002
Å
Cell c
5.2983
Å
α angle
117.38
°
β angle
94.50
°
γ angle
90.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH6OsAu
Mn
1.00 · 11.1%
H
6.00 · 66.7%
Os
1.00 · 11.1%
Au
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1915
eV/atom
Formation energy
0.1447
eV/atom
Corrected total energy
-41.8131
eV
Raw total energy
-41.8131
eV

Electronic Structure

Indirect band gap
0.5535
eV
Direct band gap
0.8202
eV
DOS at Fermi level
-0.0620
Total magnetisation
4.0168
μB

Additional Information

Prototype ID

ABCD6_220_spg1

Decomposition

MnH2 MnAu4 H6Au Os

Computed at

2024-03-26 06:14:29.139770

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: agm007100576).

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 agm007100576
data_agm007100576
_cell_length_a     4.42994
_cell_length_b     5.40019
_cell_length_c     5.29829
_cell_angle_alpha  117.38212
_cell_angle_beta   94.50406
_cell_angle_gamma  90.31513
_cell_volume       112.07563
_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 0.96405 0.04095 0.06743 1.00000
  H1 H 0.55317 0.61185 0.39832 1.00000
  H2 H 0.23142 0.36321 0.07290 1.00000
  H3 H 0.37756 0.99333 0.32354 1.00000
  H4 H 0.44903 0.36281 0.61181 1.00000
  H5 H 0.82887 0.24666 0.42147 1.00000
  H6 H 0.69278 0.35012 0.06942 1.00000
  Os1 Os 0.47268 0.26207 0.26241 1.00000
  Au1 Au 0.43054 0.76921 0.77270 1.00000
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