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Nb2CrH6

Alexandria ALEX

Alex-ID: agm003489286 · Space group: Immm (#71)

Basic Information

Formula
Nb2CrH6
Alex-ID
agm003489286
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
65.60
ų
Cell a
3.1133
Å
Cell b
4.4703
Å
Cell c
5.4456
Å
α angle
114.28
°
β angle
106.64
°
γ angle
89.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2CrH6
Nb
2.00 · 22.2%
Cr
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-0.2191
eV/atom
Corrected total energy
-51.1735
eV
Raw total energy
-51.1735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
4.3992
Total magnetisation
1.6365
μB

Additional Information

Prototype ID

AB2C6_43_spg12

Decomposition

CrH NbH2 H2

Computed at

2022-04-21 16:01:47.442969

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: agm003489286).

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 agm003489286
data_agm003489286
_cell_length_a     3.11334
_cell_length_b     4.47026
_cell_length_c     5.44556
_cell_angle_alpha  114.28241
_cell_angle_beta   106.63695
_cell_angle_gamma  89.91126
_cell_volume       65.60277
_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 0.66446 0.66372 0.32777 1.00000
  Nb2 Nb 0.33554 0.33628 0.67223 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.16023 0.39294 0.31878 1.00000
  H2 H 0.84063 0.07430 0.68095 1.00000
  H3 H 0.83977 0.60706 0.68122 1.00000
  H4 H 0.49967 0.22375 0.99998 1.00000
  H5 H 0.15937 0.92570 0.31905 1.00000
  H6 H 0.50033 0.77625 0.00002 1.00000
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