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Mn3MoH10

Alexandria ALEX

Alex-ID: agm006397161 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Mn3MoH10
Alex-ID
agm006397161
Elements
3
Sites
28
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
158.53
ų
Cell a
6.0749
Å
Cell b
6.0749
Å
Cell c
6.0749
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3MoH10
H
20.00 · 71.4%
Mo
2.00 · 7.1%
Mn
6.00 · 21.4%

Energy & Stability

Energy above hull
0.1944
eV/atom
Formation energy
0.1227
eV/atom
Corrected total energy
-138.0374
eV
Raw total energy
-138.0374
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0251
eV
DOS at Fermi level
5.5355
Total magnetisation
12.2086
μB

Additional Information

Prototype ID

AB3C10_5_spg225

Decomposition

Mo2H3 H2 MnH2

Computed at

2023-12-20 09:07:57

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: agm006397161).

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 agm006397161
data_agm006397161
_cell_length_a     6.07489
_cell_length_b     6.07489
_cell_length_c     6.07489
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       158.52621
_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
  H1 H 0.00000 1.00000 0.35192 1.00000
  H2 H 0.00000 0.35192 1.00000 1.00000
  H3 H 0.35192 0.00000 0.00000 1.00000
  H4 H 0.64808 0.35192 1.00000 1.00000
  H5 H 0.38125 0.38125 0.38125 1.00000
  H6 H 0.14374 0.61875 0.61875 1.00000
  H7 H 0.38125 0.85626 0.38125 1.00000
  H8 H 0.64808 1.00000 0.35192 1.00000
  H9 H 0.38125 0.38125 0.85626 1.00000
  H10 H 0.85626 0.38125 0.38125 1.00000
  H11 H 0.61875 0.61875 0.14374 1.00000
  H12 H 1.00000 0.00000 0.64808 1.00000
  H13 H 0.35192 0.64808 0.00000 1.00000
  H14 H 1.00000 0.64808 0.35192 1.00000
  H15 H 0.00000 0.35192 0.64808 1.00000
  H16 H 0.64808 0.00000 0.00000 1.00000
  H17 H 0.61875 0.61875 0.61875 1.00000
  H18 H 1.00000 0.64808 0.00000 1.00000
  H19 H 0.61875 0.14374 0.61875 1.00000
  H20 H 0.35192 0.00000 0.64808 1.00000
  Mo1 Mo 0.25000 0.25000 0.25000 1.00000
  Mo2 Mo 0.75000 0.75000 0.75000 1.00000
  Mn1 Mn 0.74292 0.74292 0.25708 1.00000
  Mn2 Mn 0.74292 0.25708 0.74292 1.00000
  Mn3 Mn 0.25708 0.74292 0.74292 1.00000
  Mn4 Mn 0.25708 0.25708 0.74292 1.00000
  Mn5 Mn 0.74292 0.25708 0.25708 1.00000
  Mn6 Mn 0.25708 0.74292 0.25708 1.00000
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