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Nb(Cr2H)4

Alexandria ALEX

Alex-ID: agm097982999 · Space group: P1 (#1)

Basic Information

Formula
Nb(Cr2H)4
Alex-ID
agm097982999
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
123.44
ų
Cell a
2.6322
Å
Cell b
7.2852
Å
Cell c
7.3273
Å
α angle
62.28
°
β angle
93.77
°
γ angle
97.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb(Cr2H)4
Nb
1.00 · 7.7%
Cr
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2358
eV/atom
Formation energy
0.1277
eV/atom
Corrected total energy
-98.3559
eV
Raw total energy
-98.3559
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
10.2295
Total magnetisation
0.3593
μB

Additional Information

Prototype ID

AB4C8_927_spg1

Decomposition

CrH NbH2 Cr

Computed at

2025-04-29 16:51:39

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: agm097982999).

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 agm097982999
data_agm097982999
_cell_length_a     2.63222
_cell_length_b     7.28524
_cell_length_c     7.32727
_cell_angle_alpha  62.27836
_cell_angle_beta   93.77084
_cell_angle_gamma  97.04024
_cell_volume       123.43825
_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 0.44211 0.00906 0.07298 1.00000
  Cr1 Cr 0.83210 0.37149 0.07805 1.00000
  Cr2 Cr 0.66810 0.66318 0.09255 1.00000
  Cr3 Cr 0.76896 0.68011 0.46848 1.00000
  Cr4 Cr 0.75175 0.04960 0.71950 1.00000
  Cr5 Cr 0.34507 0.05953 0.40971 1.00000
  Cr6 Cr 0.19879 0.35954 0.39278 1.00000
  Cr7 Cr 0.15594 0.34125 0.75998 1.00000
  Cr8 Cr 0.27877 0.70770 0.78689 1.00000
  H1 H 0.29766 0.84319 0.35958 1.00000
  H2 H 0.72797 0.52143 0.76524 1.00000
  H3 H 0.22310 0.51927 0.50590 1.00000
  H4 H 0.80967 0.87465 0.58837 1.00000
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