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Mn8Mo4H

Alexandria ALEX

Alex-ID: agm098551766 · Space group: P6/mmm (#191)

Basic Information

Formula
Mn8Mo4H
Alex-ID
agm098551766
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
160.46
ų
Cell a
7.8754
Å
Cell b
7.8754
Å
Cell c
2.9873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn8Mo4H
Mn
8.00 · 61.5%
Mo
4.00 · 30.8%
H
1.00 · 7.7%

Energy & Stability

Energy above hull
0.5263
eV/atom
Formation energy
0.4543
eV/atom
Corrected total energy
-114.0142
eV
Raw total energy
-114.0142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4194
Total magnetisation
2.5294
μB

Additional Information

Prototype ID

AB4C8_392_spg12

Decomposition

Mn4H3 MoH Mn2Mo

Computed at

2025-04-29 18:50:26

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: agm098551766).

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 agm098551766
data_agm098551766
_cell_length_a     7.87538
_cell_length_b     7.87538
_cell_length_c     2.98734
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       160.45674
_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 0.17081 0.34162 0.50000 1.00000
  Mn2 Mn 0.17081 0.82919 0.50000 1.00000
  Mn3 Mn 0.66667 0.33333 0.50000 1.00000
  Mn4 Mn 0.65838 0.82919 0.50000 1.00000
  Mn5 Mn 0.34162 0.17081 0.50000 1.00000
  Mn6 Mn 0.33333 0.66667 0.50000 1.00000
  Mn7 Mn 0.82919 0.17081 0.50000 1.00000
  Mn8 Mn 0.82919 0.65838 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.00000 0.50000 0.00000 1.00000
  Mo3 Mo 0.50000 0.00000 0.00000 1.00000
  Mo4 Mo 0.50000 0.50000 0.00000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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