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TiNb(H3Pt)2

Alexandria ALEX

Alex-ID: agm007677280 · Space group: C2/m (#12)

Basic Information

Formula
TiNb(H3Pt)2
Alex-ID
agm007677280
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
91.02
ų
Cell a
4.7680
Å
Cell b
4.8045
Å
Cell c
5.1826
Å
α angle
81.48
°
β angle
62.56
°
γ angle
60.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiNb(H3Pt)2
Ti
1.00 · 10.0%
Nb
1.00 · 10.0%
H
6.00 · 60.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2265
eV/atom
Formation energy
-0.1565
eV/atom
Corrected total energy
-51.1438
eV
Raw total energy
-51.1438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_42_spg166

Decomposition

TiNb3H8 TiPt3 H2

Computed at

2025-05-27 05:12:44

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: agm007677280).

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 agm007677280
data_agm007677280
_cell_length_a     4.76802
_cell_length_b     4.80453
_cell_length_c     5.18262
_cell_angle_alpha  81.47708
_cell_angle_beta   62.56251
_cell_angle_gamma  60.29113
_cell_volume       91.02274
_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
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  H1 H 0.48785 0.64644 0.83624 1.00000
  H2 H 0.03186 0.64452 0.83791 1.00000
  H3 H 0.51236 0.79638 0.18332 1.00000
  H4 H 0.51215 0.35356 0.16376 1.00000
  H5 H 0.96814 0.35548 0.16209 1.00000
  H6 H 0.48764 0.20362 0.81668 1.00000
  Pt1 Pt 0.77383 0.84980 0.60441 1.00000
  Pt2 Pt 0.22617 0.15020 0.39559 1.00000
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