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NbFe2H8Se

Alexandria ALEX

Alex-ID: agm007489837 · Space group: P-1 (#2)

Basic Information

Formula
NbFe2H8Se
Alex-ID
agm007489837
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
100.48
ų
Cell a
4.6908
Å
Cell b
4.8083
Å
Cell c
6.2643
Å
α angle
125.94
°
β angle
81.27
°
γ angle
117.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbFe2H8Se
Nb
1.00 · 8.3%
Fe
2.00 · 16.7%
H
8.00 · 66.7%
Se
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2124
eV/atom
Formation energy
0.0160
eV/atom
Corrected total energy
-56.2118
eV
Raw total energy
-56.2118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1159_spg2

Decomposition

FeH NbHSe2 NbH2 H2

Computed at

2024-06-24 12:11:06.911618

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: agm007489837).

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 agm007489837
data_agm007489837
_cell_length_a     4.69082
_cell_length_b     4.80827
_cell_length_c     6.26428
_cell_angle_alpha  125.93547
_cell_angle_beta   81.27059
_cell_angle_gamma  117.13470
_cell_volume       100.48197
_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 0.00000 0.00000 0.00000 1.00000
  Fe1 Fe 0.33506 0.68131 0.00239 1.00000
  Fe2 Fe 0.66494 0.31869 0.99761 1.00000
  H1 H 0.57995 0.86301 0.83680 1.00000
  H2 H 0.97758 0.24936 0.83960 1.00000
  H3 H 0.42005 0.13699 0.16320 1.00000
  H4 H 0.49691 0.06792 0.71852 1.00000
  H5 H 0.50309 0.93208 0.28148 1.00000
  H6 H 0.59232 0.46763 0.84345 1.00000
  H7 H 0.40768 0.53237 0.15655 1.00000
  H8 H 0.02242 0.75064 0.16040 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
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