Navigation

HEAS Data Platform · Materials Science Database

TiHPt

Alexandria ALEX

Alex-ID: agm005658373 · Space group: P4/nmm (#129)

Basic Information

Formula
TiHPt
Alex-ID
agm005658373
Elements
3
Sites
12
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
135.61
ų
Cell a
2.8936
Å
Cell b
2.8944
Å
Cell c
16.1921
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TiHPt
Ti
4.00 · 33.3%
H
4.00 · 33.3%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.6688
eV/atom
Corrected total energy
-76.9165
eV
Raw total energy
-76.9165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0556
eV
DOS at Fermi level
8.4236
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_8311_spg129

Decomposition

Ti3Pt5 TiH2 TiPt3

Computed at

2023-06-17 16:18:08.844206

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: agm005658373).

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 agm005658373
data_agm005658373
_cell_length_a     2.89365
_cell_length_b     2.89438
_cell_length_c     16.19210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.61390
_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 0.75003 0.49952 0.17405 1.00000
  Ti2 Ti 0.25003 0.00048 0.82595 1.00000
  Ti3 Ti 0.24997 0.99952 0.32595 1.00000
  Ti4 Ti 0.74997 0.50048 0.67405 1.00000
  H1 H 0.24999 0.50048 0.75005 1.00000
  H2 H 0.74999 0.99952 0.24995 1.00000
  H3 H 0.75001 0.00048 0.74995 1.00000
  H4 H 0.25001 0.49952 0.25005 1.00000
  Pt1 Pt 0.24996 0.00052 0.56572 1.00000
  Pt2 Pt 0.74996 0.49948 0.43428 1.00000
  Pt3 Pt 0.75004 0.50052 0.93428 1.00000
  Pt4 Pt 0.25004 0.99948 0.06572 1.00000
Get direct link