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Nb5Fe5H2

Alexandria ALEX

Alex-ID: agm006367133 · Space group: C2/m (#12)

Basic Information

Formula
Nb5Fe5H2
Alex-ID
agm006367133
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
150.48
ų
Cell a
4.1834
Å
Cell b
4.1834
Å
Cell c
10.0570
Å
α angle
78.55
°
β angle
101.45
°
γ angle
118.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb5Fe5H2
Nb
5.00 · 41.7%
Fe
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1652
eV/atom
Formation energy
-0.0304
eV/atom
Corrected total energy
-99.5064
eV
Raw total energy
-99.5064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.1091
Total magnetisation
0.0071
μB

Additional Information

Prototype ID

A2B5C5_71_spg12

Decomposition

Nb6Fe7 NbFe2 NbH

Computed at

2025-05-27 15:10:47

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: agm006367133).

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 agm006367133
data_agm006367133
_cell_length_a     4.18344
_cell_length_b     4.18344
_cell_length_c     10.05704
_cell_angle_alpha  78.54565
_cell_angle_beta   101.45435
_cell_angle_gamma  118.51400
_cell_volume       150.47506
_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 0.86454 0.13546 0.60049 1.00000
  Nb2 Nb 0.39843 0.60157 0.20133 1.00000
  Nb3 Nb 0.60167 0.39833 0.79863 1.00000
  Nb4 Nb 0.13524 0.86476 0.39950 1.00000
  Nb5 Nb 0.00019 0.99981 0.00001 1.00000
  Fe1 Fe 0.49987 0.50013 0.49998 1.00000
  Fe2 Fe 0.31386 0.68614 0.92330 1.00000
  Fe3 Fe 0.22267 0.77733 0.65974 1.00000
  Fe4 Fe 0.77695 0.22305 0.34018 1.00000
  Fe5 Fe 0.68665 0.31335 0.07660 1.00000
  H1 H 0.89848 0.10152 0.20549 1.00000
  H2 H 0.10160 0.89840 0.79476 1.00000
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