Navigation

HEAS Data Platform · Materials Science Database

TmH5Pt2

Alexandria ALEX

Alex-ID: agm099643221 · Space group: C2 (#5)

Basic Information

Formula
TmH5Pt2
Alex-ID
agm099643221
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
79.16
ų
Cell a
4.3022
Å
Cell b
4.2989
Å
Cell c
4.8771
Å
α angle
108.74
°
β angle
108.72
°
γ angle
94.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH5Pt2
Tm
1.00 · 12.5%
H
5.00 · 62.5%
Pt
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-0.3877
eV/atom
Corrected total energy
-35.9481
eV
Raw total energy
-35.9481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4206
eV
DOS at Fermi level
1.1771
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_413_spg107

Decomposition

Tm3H2Pt9 TmH3Pt Tm(H3Pt)4

Computed at

2025-05-28 01:55:10

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: agm099643221).

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 agm099643221
data_agm099643221
_cell_length_a     4.30220
_cell_length_b     4.29887
_cell_length_c     4.87713
_cell_angle_alpha  108.74016
_cell_angle_beta   108.71644
_cell_angle_gamma  94.69123
_cell_volume       79.16417
_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
  Tm1 Tm 0.23758 0.36134 0.32260 1.00000
  H1 H 0.42852 0.91557 0.43578 1.00000
  H2 H 0.68358 0.17151 0.20979 1.00000
  H3 H 0.89174 0.73288 0.41457 1.00000
  H4 H 0.86733 0.70846 0.23131 1.00000
  H5 H 0.25872 0.34049 0.82268 1.00000
  Pt1 Pt 0.54519 0.05420 0.82276 1.00000
  Pt2 Pt 0.98552 0.61374 0.82268 1.00000
Get direct link