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NbCr(H4Pd)2

Alexandria ALEX

Alex-ID: agm007165772 · Space group: P-1 (#2)

Basic Information

Formula
NbCr(H4Pd)2
Alex-ID
agm007165772
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
86.24
ų
Cell a
6.3940
Å
Cell b
5.5720
Å
Cell c
3.2836
Å
α angle
74.17
°
β angle
73.64
°
γ angle
50.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbCr(H4Pd)2
Nb
1.00 · 8.3%
Cr
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1647
eV/atom
Formation energy
-0.0033
eV/atom
Corrected total energy
-56.0369
eV
Raw total energy
-56.0369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
2.6336
Total magnetisation
2.5216
μB

Additional Information

Prototype ID

ABC2D8_239_spg1

Decomposition

CrH H4Pd NbH2 HPd

Computed at

2025-04-29 18:26:18

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: agm007165772).

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 agm007165772
data_agm007165772
_cell_length_a     6.39399
_cell_length_b     5.57201
_cell_length_c     3.28363
_cell_angle_alpha  74.17032
_cell_angle_beta   73.63619
_cell_angle_gamma  50.76788
_cell_volume       86.23928
_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 0.50000 0.50000 0.50000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.69769 0.08248 0.31581 1.00000
  H2 H 0.34852 0.25342 0.70371 1.00000
  H3 H 0.30231 0.91752 0.68419 1.00000
  H4 H 0.08327 0.77576 0.58199 1.00000
  H5 H 0.91673 0.22424 0.41801 1.00000
  H6 H 0.70662 0.43629 0.92132 1.00000
  H7 H 0.29338 0.56371 0.07868 1.00000
  H8 H 0.65148 0.74658 0.29629 1.00000
  Pd1 Pd 0.76880 0.76227 0.74136 1.00000
  Pd2 Pd 0.23120 0.23773 0.25864 1.00000
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