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NbCrH6

Alexandria ALEX

Alex-ID: agm079221252 · Space group: Cm (#8)

Basic Information

Formula
NbCrH6
Alex-ID
agm079221252
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
55.48
ų
Cell a
4.1620
Å
Cell b
4.3395
Å
Cell c
4.1617
Å
α angle
59.44
°
β angle
70.99
°
γ angle
59.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCrH6
Nb
1.00 · 12.5%
Cr
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1881
eV/atom
Formation energy
0.0380
eV/atom
Corrected total energy
-38.8274
eV
Raw total energy
-38.8274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1931_spg160

Decomposition

CrH NbH2 H2

Computed at

2025-06-25 22:47:06

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: agm079221252).

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 agm079221252
data_agm079221252
_cell_length_a     4.16201
_cell_length_b     4.33952
_cell_length_c     4.16167
_cell_angle_alpha  59.44241
_cell_angle_beta   70.99163
_cell_angle_gamma  59.38829
_cell_volume       55.47840
_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 0.91473 0.00235 0.91461 1.00000
  Cr1 Cr 0.18639 0.21383 0.18642 1.00000
  H1 H 0.80856 0.09910 0.38988 1.00000
  H2 H 0.26751 0.75845 0.26829 1.00000
  H3 H 0.88267 0.54198 0.88232 1.00000
  H4 H 0.40166 0.51804 0.89761 1.00000
  H5 H 0.39075 0.09780 0.80926 1.00000
  H6 H 0.89774 0.51846 0.40161 1.00000
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