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NbFeH3

Alexandria ALEX

Alex-ID: agm095483814 · Space group: P2_1 (#4)

Basic Information

Formula
NbFeH3
Alex-ID
agm095483814
Elements
3
Sites
10
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
71.66
ų
Cell a
4.2298
Å
Cell b
3.9244
Å
Cell c
4.3170
Å
α angle
90.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbFeH3
Nb
2.00 · 20.0%
Fe
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
-0.1240
eV/atom
Corrected total energy
-57.7437
eV
Raw total energy
-57.7437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
2.7966
Total magnetisation
2.0547
μB

Additional Information

Prototype ID

ABC3_71_spg59

Decomposition

FeH NbH2

Computed at

2025-05-27 15:47:27

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: agm095483814).

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 agm095483814
data_agm095483814
_cell_length_a     4.22983
_cell_length_b     3.92436
_cell_length_c     4.31696
_cell_angle_alpha  90.50779
_cell_angle_beta   90.00056
_cell_angle_gamma  89.99949
_cell_volume       71.65606
_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 0.72974 0.99281 0.00038 1.00000
  Nb2 Nb 0.22972 0.00719 0.49961 1.00000
  Fe1 Fe 0.24227 0.50438 0.01824 1.00000
  Fe2 Fe 0.74226 0.49560 0.48176 1.00000
  H1 H 0.97113 0.35514 0.77356 1.00000
  H2 H 0.47115 0.64487 0.72647 1.00000
  H3 H 0.12134 0.51044 0.37713 1.00000
  H4 H 0.62135 0.48956 0.12287 1.00000
  H5 H 0.22785 0.96411 0.02232 1.00000
  H6 H 0.72774 0.03589 0.47766 1.00000
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