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Mn3MoH8

Alexandria ALEX

Alex-ID: agm007757035 · Space group: R-3m (#166)

Basic Information

Formula
Mn3MoH8
Alex-ID
agm007757035
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
77.13
ų
Cell a
6.3626
Å
Cell b
6.3626
Å
Cell c
6.3626
Å
α angle
35.38
°
β angle
35.38
°
γ angle
35.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3MoH8
Mn
3.00 · 25.0%
Mo
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2896
eV/atom
Formation energy
0.2060
eV/atom
Corrected total energy
-61.7855
eV
Raw total energy
-61.7855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4879
Total magnetisation
7.8607
μB

Additional Information

Prototype ID

AB3C8_215_spg8

Decomposition

Mo2H3 H2 MnH2

Computed at

2024-02-09 06:32:36

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: agm007757035).

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 agm007757035
data_agm007757035
_cell_length_a     6.36258
_cell_length_b     6.36258
_cell_length_c     6.36258
_cell_angle_alpha  35.37559
_cell_angle_beta   35.37559
_cell_angle_gamma  35.37559
_cell_volume       77.13120
_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 0.73069 0.73069 0.73069 1.00000
  Mn2 Mn 0.26931 0.26931 0.26931 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  H1 H 0.82335 0.82335 0.82335 1.00000
  H2 H 0.24265 0.24265 0.73236 1.00000
  H3 H 0.17665 0.17665 0.17665 1.00000
  H4 H 0.24265 0.73236 0.24265 1.00000
  H5 H 0.75735 0.26764 0.75735 1.00000
  H6 H 0.73236 0.24265 0.24265 1.00000
  H7 H 0.26764 0.75735 0.75735 1.00000
  H8 H 0.75735 0.75735 0.26764 1.00000
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