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Mn3NbH8

Alexandria ALEX

Alex-ID: agm007746643 · Space group: Cm (#8)

Basic Information

Formula
Mn3NbH8
Alex-ID
agm007746643
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
71.36
ų
Cell a
4.1275
Å
Cell b
4.1275
Å
Cell c
5.1300
Å
α angle
65.74
°
β angle
65.74
°
γ angle
89.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3NbH8
Mn
3.00 · 25.0%
Nb
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
-0.0263
eV/atom
Corrected total energy
-63.8114
eV
Raw total energy
-63.8114
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
3.6357
Total magnetisation
2.5257
μB

Additional Information

Prototype ID

AB3C8_642_spg12

Decomposition

NbH2 MnH2

Computed at

2024-08-26 07:11:54.947064

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: agm007746643).

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 agm007746643
data_agm007746643
_cell_length_a     4.12753
_cell_length_b     4.12753
_cell_length_c     5.13002
_cell_angle_alpha  65.74377
_cell_angle_beta   65.74377
_cell_angle_gamma  89.25171
_cell_volume       71.36142
_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 0.90150 0.90150 0.90509 1.00000
  Mn2 Mn 0.14217 0.65486 0.38036 1.00000
  Mn3 Mn 0.65486 0.14217 0.38036 1.00000
  Nb1 Nb 0.37417 0.37417 0.92705 1.00000
  H1 H 0.27758 0.27758 0.60949 1.00000
  H2 H 0.27768 0.85339 0.99124 1.00000
  H3 H 0.52738 0.52738 0.18149 1.00000
  H4 H 0.85339 0.27768 0.99124 1.00000
  H5 H 0.27458 0.80386 0.59832 1.00000
  H6 H 0.79744 0.79744 0.63505 1.00000
  H7 H 0.77325 0.77325 0.30081 1.00000
  H8 H 0.80386 0.27458 0.59832 1.00000
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