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TmH8Ir3Pt2

Alexandria ALEX

Alex-ID: agm006704580 · Space group: Cm (#8)

Basic Information

Formula
TmH8Ir3Pt2
Alex-ID
agm006704580
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
131.08
ų
Cell a
5.6310
Å
Cell b
5.6310
Å
Cell c
6.6206
Å
α angle
53.42
°
β angle
53.42
°
γ angle
58.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH8Ir3Pt2
Tm
1.00 · 7.1%
H
8.00 · 57.1%
Ir
3.00 · 21.4%
Pt
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2129
eV/atom
Formation energy
-0.1417
eV/atom
Corrected total energy
-71.1325
eV
Raw total energy
-71.1325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1209
eV
DOS at Fermi level
2.6322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_5_spg160

Decomposition

TmH6Ir H3Pt TmPt3 Ir

Computed at

2024-02-25 05:20:12

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: agm006704580).

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 agm006704580
data_agm006704580
_cell_length_a     5.63104
_cell_length_b     5.63104
_cell_length_c     6.62065
_cell_angle_alpha  53.41739
_cell_angle_beta   53.41739
_cell_angle_gamma  58.92276
_cell_volume       131.07783
_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 0.82788 0.82788 0.45762 1.00000
  H1 H 0.13159 0.13159 0.26486 1.00000
  H2 H 0.75797 0.75797 0.86784 1.00000
  H3 H 0.22668 0.22668 0.68643 1.00000
  H4 H 0.75271 0.29681 0.82880 1.00000
  H5 H 0.29681 0.75271 0.82880 1.00000
  H6 H 0.86055 0.29742 0.06977 1.00000
  H7 H 0.29742 0.86055 0.06977 1.00000
  H8 H 0.72516 0.72516 0.24365 1.00000
  Ir1 Ir 0.52221 0.03116 0.02985 1.00000
  Ir2 Ir 0.03116 0.52221 0.02985 1.00000
  Ir3 Ir 0.50851 0.50851 0.04556 1.00000
  Pt1 Pt 0.11062 0.11062 0.55826 1.00000
  Pt2 Pt 0.45008 0.45008 0.52799 1.00000
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