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NbFe6SbH

Alexandria ALEX

Alex-ID: agm007010439 · Space group: Imma (#74)

Basic Information

Formula
NbFe6SbH
Alex-ID
agm007010439
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
227.70
ų
Cell a
7.0848
Å
Cell b
7.0848
Å
Cell c
7.0848
Å
α angle
130.03
°
β angle
119.70
°
γ angle
82.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbFe6SbH
Nb
2.00 · 11.1%
Fe
12.00 · 66.7%
Sb
2.00 · 11.1%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2998
eV/atom
Formation energy
0.1666
eV/atom
Corrected total energy
-133.4169
eV
Raw total energy
-133.4169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
17.8499
Total magnetisation
23.6748
μB

Additional Information

Prototype ID

ABCD6_122_spg74

Decomposition

FeH NbFeSb Fe

Computed at

2024-07-09 22:47:17.073637

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: agm007010439).

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 agm007010439
data_agm007010439
_cell_length_a     7.08479
_cell_length_b     7.08479
_cell_length_c     7.08479
_cell_angle_alpha  130.02975
_cell_angle_beta   119.69813
_cell_angle_gamma  82.03226
_cell_volume       227.70142
_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 0.99916 0.24916 0.75000 1.00000
  Nb2 Nb 0.00084 0.75084 0.25000 1.00000
  Fe1 Fe 0.72143 0.47143 0.25000 1.00000
  Fe2 Fe 0.27550 0.02550 0.25000 1.00000
  Fe3 Fe 0.34467 0.64584 0.20676 1.00000
  Fe4 Fe 0.93907 0.13790 0.29324 1.00000
  Fe5 Fe 0.34467 0.13790 0.69883 1.00000
  Fe6 Fe 0.93907 0.64584 0.80117 1.00000
  Fe7 Fe 0.27857 0.52857 0.75000 1.00000
  Fe8 Fe 0.72450 0.97450 0.75000 1.00000
  Fe9 Fe 0.65533 0.35416 0.79324 1.00000
  Fe10 Fe 0.06093 0.86210 0.70676 1.00000
  Fe11 Fe 0.65533 0.86210 0.30117 1.00000
  Fe12 Fe 0.06093 0.35416 0.19883 1.00000
  Sb1 Sb 0.50000 0.00000 0.00000 1.00000
  Sb2 Sb 0.50000 0.50000 0.50000 1.00000
  H1 H 0.00000 0.50000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
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