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NbBi(H3Pd)2

Alexandria ALEX

Alex-ID: agm007724955 · Space group: Cc (#9)

Basic Information

Formula
NbBi(H3Pd)2
Alex-ID
agm007724955
Elements
4
Sites
20
Space group
Cc (#9)
Crystal system
monoclinic
Volume
197.71
ų
Cell a
5.8356
Å
Cell b
5.9656
Å
Cell c
5.9698
Å
α angle
99.74
°
β angle
99.70
°
γ angle
99.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NbBi(H3Pd)2
Nb
2.00 · 10.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1676
eV/atom
Formation energy
-0.0435
eV/atom
Corrected total energy
-88.4206
eV
Raw total energy
-88.4206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0714
eV
DOS at Fermi level
6.6361
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

H4Pd BiPd NbH2

Computed at

2025-05-27 04:03:23

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: agm007724955).

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 agm007724955
data_agm007724955
_cell_length_a     5.83562
_cell_length_b     5.96561
_cell_length_c     5.96977
_cell_angle_alpha  99.73624
_cell_angle_beta   99.69608
_cell_angle_gamma  99.71026
_cell_volume       197.70514
_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 0.24044 0.58670 0.41377 1.00000
  Nb2 Nb 0.74098 0.41430 0.58718 1.00000
  Bi1 Bi 0.29545 0.14223 0.85920 1.00000
  Bi2 Bi 0.79699 0.85762 0.14040 1.00000
  H1 H 0.14431 0.88103 0.47543 1.00000
  H2 H 0.35977 0.55862 0.12967 1.00000
  H3 H 0.85813 0.12887 0.55836 1.00000
  H4 H 0.64267 0.47504 0.88046 1.00000
  H5 H 0.09273 0.26753 0.23002 1.00000
  H6 H 0.40698 0.74267 0.74334 1.00000
  H7 H 0.90890 0.74286 0.74342 1.00000
  H8 H 0.59502 0.23049 0.26740 1.00000
  H9 H 0.39350 0.36278 0.54849 1.00000
  H10 H 0.08369 0.43420 0.63015 1.00000
  H11 H 0.58460 0.63352 0.43734 1.00000
  H12 H 0.89397 0.55145 0.36522 1.00000
  Pd1 Pd 0.81175 0.32484 0.06433 1.00000
  Pd2 Pd 0.66816 0.92903 0.67280 1.00000
  Pd3 Pd 0.16932 0.67202 0.92874 1.00000
  Pd4 Pd 0.31264 0.06419 0.32427 1.00000
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