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Nb2FeH2

Alexandria ALEX

Alex-ID: agm007281116 · Space group: P-1 (#2)

Basic Information

Formula
Nb2FeH2
Alex-ID
agm007281116
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
108.18
ų
Cell a
4.7200
Å
Cell b
5.4027
Å
Cell c
5.4052
Å
α angle
97.04
°
β angle
112.31
°
γ angle
115.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2FeH2
Nb
4.00 · 40.0%
Fe
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
-0.0993
eV/atom
Corrected total energy
-71.1562
eV
Raw total energy
-71.1562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
4.7462
Total magnetisation
4.2832
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

NbFe2 NbH2 NbH

Computed at

2025-04-29 16:14:55

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: agm007281116).

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 agm007281116
data_agm007281116
_cell_length_a     4.72004
_cell_length_b     5.40270
_cell_length_c     5.40524
_cell_angle_alpha  97.03741
_cell_angle_beta   112.31341
_cell_angle_gamma  115.46604
_cell_volume       108.17990
_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
  Nb1 Nb 0.91659 0.58679 0.74003 1.00000
  Nb2 Nb 0.73363 0.76226 0.23528 1.00000
  Nb3 Nb 0.26637 0.23774 0.76472 1.00000
  Nb4 Nb 0.08341 0.41321 0.25997 1.00000
  Fe1 Fe 0.61670 0.89400 0.76805 1.00000
  Fe2 Fe 0.38330 0.10600 0.23195 1.00000
  H1 H 0.28222 0.74858 0.14337 1.00000
  H2 H 0.16941 0.80152 0.53870 1.00000
  H3 H 0.71778 0.25142 0.85663 1.00000
  H4 H 0.83059 0.19848 0.46130 1.00000
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