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Nb4Cr2H

Alexandria ALEX

Alex-ID: agm073028795 · Space group: F-43m (#216)

Basic Information

Formula
Nb4Cr2H
Alex-ID
agm073028795
Elements
3
Sites
7
Space group
F-43m (#216)
Crystal system
cubic
Volume
121.99
ų
Cell a
5.5669
Å
Cell b
5.5669
Å
Cell c
5.5669
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb4Cr2H
Nb
4.00 · 57.1%
Cr
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.7834
eV/atom
Formation energy
0.6659
eV/atom
Corrected total energy
-58.1044
eV
Raw total energy
-58.1044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0246
eV
DOS at Fermi level
7.7353
Total magnetisation
6.4712
μB

Additional Information

Prototype ID

AB2C4_2897_spg12

Decomposition

Nb4H Nb2H NbCr2

Computed at

2024-10-29 00:39:54

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: agm073028795).

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 agm073028795
data_agm073028795
_cell_length_a     5.56687
_cell_length_b     5.56687
_cell_length_c     5.56687
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       121.98852
_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 0.61992 0.61992 0.61992 1.00000
  Nb2 Nb 0.14024 0.61992 0.61992 1.00000
  Nb3 Nb 0.61992 0.61992 0.14024 1.00000
  Nb4 Nb 0.61992 0.14024 0.61992 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.25000 0.25000 0.25000 1.00000
  H1 H 0.75000 0.75000 0.75000 1.00000
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