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Tm2H5Pt2

Alexandria ALEX

Alex-ID: agm006408147 · Space group: Imma (#74)

Basic Information

Formula
Tm2H5Pt2
Alex-ID
agm006408147
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
192.51
ų
Cell a
8.4500
Å
Cell b
8.4500
Å
Cell c
8.4500
Å
α angle
145.74
°
β angle
145.29
°
γ angle
49.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2H5Pt2
Tm
4.00 · 22.2%
H
10.00 · 55.6%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
-0.5867
eV/atom
Corrected total energy
-85.1966
eV
Raw total energy
-85.1966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
5.0425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

TmH3Pt TmH3 TmPt3

Computed at

2024-02-28 05:56:13.789314

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: agm006408147).

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 agm006408147
data_agm006408147
_cell_length_a     8.45001
_cell_length_b     8.45001
_cell_length_c     8.45001
_cell_angle_alpha  145.74083
_cell_angle_beta   145.28853
_cell_angle_gamma  49.56915
_cell_volume       192.51205
_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 0.12994 0.62092 0.49010 1.00000
  Tm2 Tm 0.87006 0.36016 0.49098 1.00000
  Tm3 Tm 0.63082 0.12092 0.49098 1.00000
  Tm4 Tm 0.36918 0.86016 0.49010 1.00000
  H1 H 0.26965 0.26050 0.49044 1.00000
  H2 H 0.73035 0.22079 0.99085 1.00000
  H3 H 0.27006 0.76050 0.99085 1.00000
  H4 H 0.72994 0.72079 0.49044 1.00000
  H5 H 0.12624 0.12020 0.98639 1.00000
  H6 H 0.87376 0.86015 0.99396 1.00000
  H7 H 0.63382 0.62020 0.99396 1.00000
  H8 H 0.36618 0.36015 0.98639 1.00000
  H9 H 0.99873 0.99018 0.48891 1.00000
  H10 H 0.00127 0.49018 0.99145 1.00000
  Pt1 Pt 0.00000 0.99050 0.99050 1.00000
  Pt2 Pt 0.50000 0.49050 0.99050 1.00000
  Pt3 Pt 0.29332 0.24059 0.03390 1.00000
  Pt4 Pt 0.70668 0.74059 0.94727 1.00000
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