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NbFeCoH6

Alexandria ALEX

Alex-ID: agm007019171 · Space group: Imma (#74)

Basic Information

Formula
NbFeCoH6
Alex-ID
agm007019171
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
116.31
ų
Cell a
5.4798
Å
Cell b
5.4798
Å
Cell c
5.4798
Å
α angle
123.09
°
β angle
116.39
°
γ angle
90.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbFeCoH6
Nb
2.00 · 11.1%
Fe
2.00 · 11.1%
Co
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2188
eV/atom
Formation energy
0.0738
eV/atom
Corrected total energy
-88.8611
eV
Raw total energy
-88.8611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
7.3738
Total magnetisation
3.9160
μB

Additional Information

Prototype ID

ABCD6_106_spg46

Decomposition

NbCoH3 FeH H2

Computed at

2024-03-05 14:41:24.883055

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: agm007019171).

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 agm007019171
data_agm007019171
_cell_length_a     5.47978
_cell_length_b     5.47978
_cell_length_c     5.47978
_cell_angle_alpha  123.08942
_cell_angle_beta   116.38856
_cell_angle_gamma  90.54985
_cell_volume       116.31134
_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 0.58945 0.83945 0.75000 1.00000
  Nb2 Nb 0.41055 0.16055 0.25000 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
  H1 H 0.67786 0.42786 0.25000 1.00000
  H2 H 0.13544 0.88544 0.25000 1.00000
  H3 H 0.13839 0.86109 0.72241 1.00000
  H4 H 0.63868 0.41598 0.77759 1.00000
  H5 H 0.13839 0.41598 0.27730 1.00000
  H6 H 0.63868 0.86109 0.22270 1.00000
  H7 H 0.32214 0.57214 0.75000 1.00000
  H8 H 0.86456 0.11456 0.75000 1.00000
  H9 H 0.86161 0.13891 0.27759 1.00000
  H10 H 0.36132 0.58402 0.22241 1.00000
  H11 H 0.86161 0.58402 0.72270 1.00000
  H12 H 0.36132 0.13891 0.77730 1.00000
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