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Mn3NbH2

Alexandria ALEX

Alex-ID: agm006404585 · Space group: C2/m (#12)

Basic Information

Formula
Mn3NbH2
Alex-ID
agm006404585
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
115.40
ų
Cell a
5.6308
Å
Cell b
5.6308
Å
Cell c
9.3530
Å
α angle
57.68
°
β angle
122.32
°
γ angle
152.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3NbH2
Mn
6.00 · 50.0%
Nb
2.00 · 16.7%
H
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1660
eV/atom
Formation energy
-0.0044
eV/atom
Corrected total energy
-88.1689
eV
Raw total energy
-88.1689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
10.2968
Total magnetisation
4.3474
μB

Additional Information

Prototype ID

AB2C3_463_spg12

Decomposition

Mn2H Mn2Nb NbH2

Computed at

2025-05-27 15:24:49

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: agm006404585).

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 agm006404585
data_agm006404585
_cell_length_a     5.63081
_cell_length_b     5.63081
_cell_length_c     9.35302
_cell_angle_alpha  57.67774
_cell_angle_beta   122.32226
_cell_angle_gamma  152.20998
_cell_volume       115.39718
_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 0.91243 0.08757 0.34924 1.00000
  Mn2 Mn 0.08757 0.91243 0.65076 1.00000
  Mn3 Mn 0.62722 0.37278 0.45280 1.00000
  Mn4 Mn 0.37278 0.62722 0.54720 1.00000
  Mn5 Mn 0.38649 0.61351 0.11702 1.00000
  Mn6 Mn 0.61351 0.38649 0.88298 1.00000
  Nb1 Nb 0.13404 0.86596 0.18375 1.00000
  Nb2 Nb 0.86596 0.13404 0.81625 1.00000
  H1 H 0.76097 0.23903 0.38728 1.00000
  H2 H 0.23903 0.76097 0.61272 1.00000
  H3 H 0.19394 0.80606 0.02001 1.00000
  H4 H 0.80606 0.19394 0.97999 1.00000
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