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Tm(H4Pt)3

Alexandria ALEX

Alex-ID: agm007307322 · Space group: P1 (#1)

Basic Information

Formula
Tm(H4Pt)3
Alex-ID
agm007307322
Elements
3
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
152.83
ų
Cell a
5.8536
Å
Cell b
5.7028
Å
Cell c
5.6780
Å
α angle
100.95
°
β angle
102.57
°
γ angle
118.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(H4Pt)3
Tm
1.00 · 6.3%
H
12.00 · 75.0%
Pt
3.00 · 18.8%

Energy & Stability

Energy above hull
0.1359
eV/atom
Formation energy
-0.1505
eV/atom
Corrected total energy
-64.0212
eV
Raw total energy
-64.0212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_923_spg1

Decomposition

Tm(H3Pt)4 TmH3 H2

Computed at

2025-05-27 23:35:43

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: agm007307322).

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 agm007307322
data_agm007307322
_cell_length_a     5.85357
_cell_length_b     5.70276
_cell_length_c     5.67800
_cell_angle_alpha  100.94998
_cell_angle_beta   102.57377
_cell_angle_gamma  118.45186
_cell_volume       152.82980
_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 0.05523 0.06448 0.06077 1.00000
  H1 H 0.47569 0.38893 0.14136 1.00000
  H2 H 0.92636 0.68261 0.19857 1.00000
  H3 H 0.51762 0.52576 0.25619 1.00000
  H4 H 0.25649 0.57905 0.90962 1.00000
  H5 H 0.57132 0.24845 0.86475 1.00000
  H6 H 0.67832 0.94005 0.20257 1.00000
  H7 H 0.44816 0.12899 0.35309 1.00000
  H8 H 0.12570 0.86663 0.67904 1.00000
  H9 H 0.36822 0.13814 0.44484 1.00000
  H10 H 0.16447 0.48708 0.34933 1.00000
  H11 H 0.86863 0.14641 0.67150 1.00000
  H12 H 0.18482 0.41477 0.44923 1.00000
  Pt1 Pt 0.42647 0.92632 0.92147 1.00000
  Pt2 Pt 0.92091 0.44038 0.91752 1.00000
  Pt3 Pt 0.88655 0.89693 0.45513 1.00000
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