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TiH12Ru4Pt3

Alexandria ALEX

Alex-ID: agm006752622 · Space group: P1 (#1)

Basic Information

Formula
TiH12Ru4Pt3
Alex-ID
agm006752622
Elements
4
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
168.80
ų
Cell a
4.4221
Å
Cell b
5.6472
Å
Cell c
7.1627
Å
α angle
86.20
°
β angle
108.85
°
γ angle
89.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiH12Ru4Pt3
Ti
1.00 · 5.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%
Pt
3.00 · 15.0%

Energy & Stability

Energy above hull
0.1812
eV/atom
Formation energy
0.0061
eV/atom
Corrected total energy
-102.0171
eV
Raw total energy
-102.0171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0626
eV
DOS at Fermi level
7.7151
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D12_335_spg1

Decomposition

H10Pt H8Ru3 TiH4Ru3 TiPt3

Computed at

2024-03-15 05:33:02.644883

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: agm006752622).

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 agm006752622
data_agm006752622
_cell_length_a     4.42212
_cell_length_b     5.64718
_cell_length_c     7.16268
_cell_angle_alpha  86.20409
_cell_angle_beta   108.85094
_cell_angle_gamma  89.32404
_cell_volume       168.80030
_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 0.87016 0.06929 0.99537 1.00000
  H1 H 0.65779 0.22905 0.38427 1.00000
  H2 H 0.08107 0.35924 0.91710 1.00000
  H3 H 0.35741 0.07219 0.95837 1.00000
  H4 H 0.07119 0.90052 0.41539 1.00000
  H5 H 0.29822 0.09375 0.65399 1.00000
  H6 H 0.97085 0.50543 0.68620 1.00000
  H7 H 0.59144 0.37075 0.93974 1.00000
  H8 H 0.94738 0.64785 0.43777 1.00000
  H9 H 0.82544 0.73360 0.10310 1.00000
  H10 H 0.47996 0.80354 0.33023 1.00000
  H11 H 0.22302 0.46875 0.28493 1.00000
  H12 H 0.44942 0.50727 0.67878 1.00000
  Ru1 Ru 0.41733 0.29747 0.12107 1.00000
  Ru2 Ru 0.81105 0.61382 0.87163 1.00000
  Ru3 Ru 0.19631 0.76620 0.65457 1.00000
  Ru4 Ru 0.60002 0.53391 0.47276 1.00000
  Pt1 Pt 0.06389 0.21648 0.38988 1.00000
  Pt2 Pt 0.68142 0.03297 0.62848 1.00000
  Pt3 Pt 0.40663 0.77791 0.07634 1.00000
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