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Nb2H6Pt

Alexandria ALEX

Alex-ID: agm007295495 · Space group: P-1 (#2)

Basic Information

Formula
Nb2H6Pt
Alex-ID
agm007295495
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
142.93
ų
Cell a
5.1698
Å
Cell b
5.1516
Å
Cell c
6.1858
Å
α angle
104.32
°
β angle
103.50
°
γ angle
108.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb2H6Pt
Nb
4.00 · 22.2%
H
12.00 · 66.7%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0812
eV/atom
Formation energy
-0.1995
eV/atom
Corrected total energy
-94.9225
eV
Raw total energy
-94.9225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1051
eV
DOS at Fermi level
2.9955
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6508_spg2

Decomposition

NbPt2 NbH2 H2

Computed at

2025-05-27 03:55:55

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: agm007295495).

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 agm007295495
data_agm007295495
_cell_length_a     5.16981
_cell_length_b     5.15162
_cell_length_c     6.18584
_cell_angle_alpha  104.31892
_cell_angle_beta   103.50458
_cell_angle_gamma  108.03938
_cell_volume       142.92538
_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 0.30501 0.30033 0.44050 1.00000
  Nb2 Nb 0.72345 0.89163 0.45601 1.00000
  Nb3 Nb 0.80670 0.80119 0.92388 1.00000
  Nb4 Nb 0.22508 0.39256 0.93941 1.00000
  H1 H 0.96813 0.55051 0.04357 1.00000
  H2 H 0.89778 0.06001 0.25338 1.00000
  H3 H 0.81607 0.10075 0.79105 1.00000
  H4 H 0.19435 0.09863 0.09548 1.00000
  H5 H 0.50854 0.38959 0.76980 1.00000
  H6 H 0.39632 0.80868 0.95508 1.00000
  H7 H 0.56201 0.14236 0.33644 1.00000
  H8 H 0.63235 0.63279 0.12651 1.00000
  H9 H 0.71402 0.59207 0.58884 1.00000
  H10 H 0.33573 0.59432 0.28445 1.00000
  H11 H 0.02153 0.30326 0.61010 1.00000
  H12 H 0.13383 0.88426 0.42498 1.00000
  Pt1 Pt 0.26520 0.84654 0.69006 1.00000
  Pt2 Pt 0.76493 0.34628 0.18983 1.00000
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