Navigation

HEAS Data Platform · Materials Science Database

Mn3Nb2NiH12

Alexandria ALEX

Alex-ID: agm006558263 · Space group: R-3m (#166)

Basic Information

Formula
Mn3Nb2NiH12
Alex-ID
agm006558263
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.17
ų
Cell a
5.4683
Å
Cell b
5.4683
Å
Cell c
5.4683
Å
α angle
62.15
°
β angle
62.15
°
γ angle
62.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Nb2NiH12
Mn
3.00 · 16.7%
Nb
2.00 · 11.1%
Ni
1.00 · 5.6%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2354
eV/atom
Formation energy
0.0636
eV/atom
Corrected total energy
-91.1637
eV
Raw total energy
-91.1637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.3934
Total magnetisation
7.7668
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

MnH2 NiH4 NbH2 MnNi4H5

Computed at

2025-05-27 13:36:16

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: agm006558263).

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 agm006558263
data_agm006558263
_cell_length_a     5.46835
_cell_length_b     5.46835
_cell_length_c     5.46835
_cell_angle_alpha  62.14801
_cell_angle_beta   62.14801
_cell_angle_gamma  62.14801
_cell_volume       121.17468
_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 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.00000 0.00000 0.50000 1.00000
  Nb1 Nb 0.62501 0.62501 0.62501 1.00000
  Nb2 Nb 0.37499 0.37499 0.37499 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.29569 0.29569 0.80238 1.00000
  H2 H 0.86388 0.86388 0.39433 1.00000
  H3 H 0.86388 0.39433 0.86388 1.00000
  H4 H 0.29569 0.80238 0.29569 1.00000
  H5 H 0.39433 0.86388 0.86388 1.00000
  H6 H 0.80238 0.29569 0.29569 1.00000
  H7 H 0.70431 0.70431 0.19762 1.00000
  H8 H 0.13612 0.13612 0.60567 1.00000
  H9 H 0.13612 0.60567 0.13612 1.00000
  H10 H 0.70431 0.19762 0.70431 1.00000
  H11 H 0.60567 0.13612 0.13612 1.00000
  H12 H 0.19762 0.70431 0.70431 1.00000
Get direct link