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Tm2H10Pt

Alexandria ALEX

Alex-ID: agm090355072 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm2H10Pt
Alex-ID
agm090355072
Elements
3
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
114.24
ų
Cell a
6.3631
Å
Cell b
6.3631
Å
Cell c
6.3631
Å
α angle
137.97
°
β angle
137.97
°
γ angle
60.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2H10Pt
Tm
2.00 · 15.4%
H
10.00 · 76.9%
Pt
1.00 · 7.7%

Energy & Stability

Energy above hull
0.3445
eV/atom
Formation energy
-0.1396
eV/atom
Corrected total energy
-49.2436
eV
Raw total energy
-49.2435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0928
eV
DOS at Fermi level
3.8858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C10_352_spg139

Decomposition

Tm(H3Pt)4 TmH3 H2

Computed at

2025-06-11 14:33:03

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: agm090355072).

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 agm090355072
data_agm090355072
_cell_length_a     6.36309
_cell_length_b     6.36309
_cell_length_c     6.36309
_cell_angle_alpha  137.96599
_cell_angle_beta   137.96599
_cell_angle_gamma  60.95509
_cell_volume       114.23875
_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 0.24001 0.24001 0.00000 1.00000
  Tm2 Tm 0.75999 0.75999 0.00000 1.00000
  H1 H 0.62162 0.62162 0.44115 1.00000
  H2 H 0.37838 0.37838 0.55885 1.00000
  H3 H 0.62162 0.18047 0.00000 1.00000
  H4 H 0.37838 0.81953 0.00000 1.00000
  H5 H 0.18047 0.18047 0.55885 1.00000
  H6 H 0.81953 0.81953 0.44115 1.00000
  H7 H 0.18047 0.62162 0.00000 1.00000
  H8 H 0.81953 0.37838 0.00000 1.00000
  H9 H 0.75000 0.25000 0.50000 1.00000
  H10 H 0.25000 0.75000 0.50000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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