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Nb8H4Pt

Alexandria ALEX

Alex-ID: agm097682385 · Space group: P1 (#1)

Basic Information

Formula
Nb8H4Pt
Alex-ID
agm097682385
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
172.46
ų
Cell a
2.8727
Å
Cell b
8.2640
Å
Cell c
8.2897
Å
α angle
61.27
°
β angle
89.11
°
γ angle
91.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nb8H4Pt
Nb
8.00 · 61.5%
H
4.00 · 30.8%
Pt
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1003
eV/atom
Formation energy
-0.2141
eV/atom
Corrected total energy
-102.3886
eV
Raw total energy
-102.3886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
7.7697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1614_spg8

Decomposition

Nb3H2 NbH Nb3Pt

Computed at

2025-06-15 15:41:46

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: agm097682385).

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 agm097682385
data_agm097682385
_cell_length_a     2.87273
_cell_length_b     8.26401
_cell_length_c     8.28968
_cell_angle_alpha  61.27060
_cell_angle_beta   89.10875
_cell_angle_gamma  91.17325
_cell_volume       172.46456
_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 0.70857 0.00765 0.29672 1.00000
  Nb2 Nb 0.69771 0.70332 0.98445 1.00000
  Nb3 Nb 0.37238 0.67930 0.65690 1.00000
  Nb4 Nb 0.71083 0.33326 0.66970 1.00000
  Nb5 Nb 0.08899 0.67331 0.32965 1.00000
  Nb6 Nb 0.37524 0.34224 0.31934 1.00000
  Nb7 Nb 0.03014 0.35182 0.98275 1.00000
  Nb8 Nb 0.02504 0.01037 0.65192 1.00000
  H1 H 0.60840 0.83432 0.17380 1.00000
  H2 H 0.18031 0.52236 0.07262 1.00000
  H3 H 0.22638 0.42419 0.49669 1.00000
  H4 H 0.20642 0.08198 0.40276 1.00000
  Pt1 Pt 0.26957 0.03589 0.96270 1.00000
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