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MnNbH3

Alexandria ALEX

Alex-ID: agm002215823 · Space group: Cmcm (#63)

Basic Information

Formula
MnNbH3
Alex-ID
agm002215823
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
73.77
ų
Cell a
3.4639
Å
Cell b
4.3280
Å
Cell c
5.2143
Å
α angle
90.00
°
β angle
109.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNbH3
H
6.00 · 60.0%
Nb
2.00 · 20.0%
Mn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0797
eV/atom
Formation energy
-0.1642
eV/atom
Corrected total energy
-59.5592
eV
Raw total energy
-59.5592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
4.5344
Total magnetisation
0.0306
μB

Additional Information

Prototype ID

ABC3_5017_spg12

Decomposition

Mn4H3 NbH2 MnH2

Computed at

2023-03-25 22:10:17.713066

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: agm002215823).

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 agm002215823
data_agm002215823
_cell_length_a     3.46393
_cell_length_b     4.32803
_cell_length_c     5.21426
_cell_angle_alpha  90.00000
_cell_angle_beta   109.31335
_cell_angle_gamma  90.00000
_cell_volume       73.77282
_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 0.69120 0.99338 0.38310 1.00000
  H2 H 0.30880 0.00662 0.61690 1.00000
  H3 H 0.30880 0.49338 0.61690 1.00000
  H4 H 0.69120 0.50662 0.38310 1.00000
  H5 H 0.07723 0.25000 0.15545 1.00000
  H6 H 0.92277 0.75000 0.84455 1.00000
  Nb1 Nb 0.86774 0.25000 0.73676 1.00000
  Nb2 Nb 0.13226 0.75000 0.26324 1.00000
  Mn1 Mn 0.56595 0.25000 0.13347 1.00000
  Mn2 Mn 0.43405 0.75000 0.86653 1.00000
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