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Mn3H7

Alexandria ALEX

Alex-ID: agm007299704 · Space group: R-3m (#166)

Basic Information

Formula
Mn3H7
Alex-ID
agm007299704
Elements
2
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
75.55
ų
Cell a
5.6115
Å
Cell b
5.6115
Å
Cell c
5.6115
Å
α angle
43.36
°
β angle
43.36
°
γ angle
43.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3H7
Mn
3.00 · 30.0%
H
7.00 · 70.0%

Energy & Stability

Energy above hull
0.1505
eV/atom
Formation energy
0.0679
eV/atom
Corrected total energy
-49.5079
eV
Raw total energy
-49.5079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9356
Total magnetisation
8.0221
μB

Additional Information

Prototype ID

A3B7_345_spg166

Decomposition

MnH2 H2

Computed at

2024-02-08 05:39:07

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: agm007299704).

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 agm007299704
data_agm007299704
_cell_length_a     5.61151
_cell_length_b     5.61151
_cell_length_c     5.61151
_cell_angle_alpha  43.35775
_cell_angle_beta   43.35775
_cell_angle_gamma  43.35775
_cell_volume       75.54841
_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 0.11089 0.11089 0.11089 1.00000
  Mn2 Mn 0.88911 0.88911 0.88911 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  H1 H 0.91133 0.39863 0.39863 1.00000
  H2 H 0.08867 0.60137 0.60137 1.00000
  H3 H 0.60137 0.60137 0.08867 1.00000
  H4 H 0.39863 0.91133 0.39863 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.39863 0.39863 0.91133 1.00000
  H7 H 0.60137 0.08867 0.60137 1.00000
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