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Tm2HPt6

Alexandria ALEX

Alex-ID: agm005744656 · Space group: Fm-3m (#225)

Basic Information

Formula
Tm2HPt6
Alex-ID
agm005744656
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
139.63
ų
Cell a
5.8232
Å
Cell b
5.8232
Å
Cell c
5.8232
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2HPt6
Tm
2.00 · 22.2%
H
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.9325
eV/atom
Corrected total energy
-57.1032
eV
Raw total energy
-57.1032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3130
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1731_spg139

Decomposition

Tm3H2Pt9 TmPt3

Computed at

2023-07-07 10:23:43.633707

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: agm005744656).

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 agm005744656
data_agm005744656
_cell_length_a     5.82324
_cell_length_b     5.82324
_cell_length_c     5.82324
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  59.99999
_cell_volume       139.63005
_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 0.25000 0.25000 0.25000 1.00000
  Tm2 Tm 0.75000 0.75000 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25250 0.74750 0.74750 1.00000
  Pt2 Pt 0.25250 0.74750 0.25250 1.00000
  Pt3 Pt 0.74750 0.25250 0.74750 1.00000
  Pt4 Pt 0.74750 0.25250 0.25250 1.00000
  Pt5 Pt 0.74750 0.74750 0.25250 1.00000
  Pt6 Pt 0.25250 0.25250 0.74750 1.00000
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