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Nb7(FeH)2

Alexandria ALEX

Alex-ID: agm007256557 · Space group: P-1 (#2)

Basic Information

Formula
Nb7(FeH)2
Alex-ID
agm007256557
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
157.45
ų
Cell a
4.6310
Å
Cell b
5.4766
Å
Cell c
7.0296
Å
α angle
102.08
°
β angle
90.23
°
γ angle
114.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb7(FeH)2
Nb
7.00 · 63.6%
Fe
2.00 · 18.2%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1262
eV/atom
Formation energy
-0.0410
eV/atom
Corrected total energy
-94.3438
eV
Raw total energy
-94.3438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
8.8742
Total magnetisation
2.1767
μB

Additional Information

Prototype ID

A2B2C7_386_spg2

Decomposition

Nb4H Nb2H Nb6Fe7

Computed at

2025-05-27 15:08:27

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: agm007256557).

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 agm007256557
data_agm007256557
_cell_length_a     4.63105
_cell_length_b     5.47661
_cell_length_c     7.02961
_cell_angle_alpha  102.08311
_cell_angle_beta   90.23207
_cell_angle_gamma  114.77165
_cell_volume       157.44884
_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 0.11200 0.24648 0.64967 1.00000
  Nb2 Nb 0.32476 0.66418 0.00251 1.00000
  Nb3 Nb 0.88800 0.75352 0.35033 1.00000
  Nb4 Nb 0.67524 0.33582 0.99749 1.00000
  Nb5 Nb 0.00000 0.00000 0.00000 1.00000
  Nb6 Nb 0.44090 0.86044 0.65232 1.00000
  Nb7 Nb 0.55910 0.13956 0.34768 1.00000
  Fe1 Fe 0.22307 0.44448 0.33191 1.00000
  Fe2 Fe 0.77693 0.55552 0.66809 1.00000
  H1 H 0.30141 0.10684 0.81314 1.00000
  H2 H 0.69859 0.89316 0.18686 1.00000
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