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TiH6PtRh

Alexandria ALEX

Alex-ID: agm007017420 · Space group: Imma (#74)

Basic Information

Formula
TiH6PtRh
Alex-ID
agm007017420
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
152.88
ų
Cell a
6.1603
Å
Cell b
6.1603
Å
Cell c
6.1603
Å
α angle
126.47
°
β angle
122.13
°
γ angle
82.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiH6PtRh
Ti
2.00 · 11.1%
H
12.00 · 66.7%
Pt
2.00 · 11.1%
Rh
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2712
eV/atom
Formation energy
-0.0297
eV/atom
Corrected total energy
-82.0799
eV
Raw total energy
-82.0799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3490
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_106_spg46

Decomposition

TiPt2Rh Ti2H(PtRh2)2 TiH2 H2

Computed at

2024-01-28 05:29:22.489175

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: agm007017420).

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 agm007017420
data_agm007017420
_cell_length_a     6.16030
_cell_length_b     6.16030
_cell_length_c     6.16030
_cell_angle_alpha  126.47069
_cell_angle_beta   122.13430
_cell_angle_gamma  82.74317
_cell_volume       152.88319
_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 0.97880 0.22880 0.75000 1.00000
  Ti2 Ti 0.02120 0.77120 0.25000 1.00000
  H1 H 0.38690 0.13690 0.25000 1.00000
  H2 H 0.82355 0.57355 0.25000 1.00000
  H3 H 0.87697 0.14163 0.30499 1.00000
  H4 H 0.33664 0.57199 0.19501 1.00000
  H5 H 0.33664 0.14163 0.76466 1.00000
  H6 H 0.87697 0.57199 0.73534 1.00000
  H7 H 0.61310 0.86310 0.75000 1.00000
  H8 H 0.17645 0.42645 0.75000 1.00000
  H9 H 0.12303 0.85837 0.69501 1.00000
  H10 H 0.66336 0.42801 0.80499 1.00000
  H11 H 0.66336 0.85837 0.23534 1.00000
  H12 H 0.12303 0.42801 0.26466 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
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