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TmH8Pt3Rh2

Alexandria ALEX

Alex-ID: agm006704597 · Space group: P1 (#1)

Basic Information

Formula
TmH8Pt3Rh2
Alex-ID
agm006704597
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.63
ų
Cell a
5.9476
Å
Cell b
5.8665
Å
Cell c
5.5770
Å
α angle
120.93
°
β angle
91.03
°
γ angle
120.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH8Pt3Rh2
Tm
1.00 · 7.1%
H
8.00 · 57.1%
Pt
3.00 · 21.4%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-0.2574
eV/atom
Corrected total energy
-66.9602
eV
Raw total energy
-66.9602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_475_spg1

Decomposition

TmH6Rh Tm(H3Pt)4 TmPt3 H8Rh3

Computed at

2024-02-25 04:31:17

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: agm006704597).

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 agm006704597
data_agm006704597
_cell_length_a     5.94758
_cell_length_b     5.86651
_cell_length_c     5.57703
_cell_angle_alpha  120.93042
_cell_angle_beta   91.02571
_cell_angle_gamma  120.30576
_cell_volume       133.62696
_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 0.95545 0.76487 0.09800 1.00000
  H1 H 0.31433 0.66121 0.65529 1.00000
  H2 H 0.73323 0.96586 0.50103 1.00000
  H3 H 0.33854 0.25044 0.52286 1.00000
  H4 H 0.24075 0.23263 0.07450 1.00000
  H5 H 0.95720 0.23502 0.23457 1.00000
  H6 H 0.19619 0.55095 0.08173 1.00000
  H7 H 0.67897 0.71488 0.74799 1.00000
  H8 H 0.70348 0.54494 0.33815 1.00000
  Pt1 Pt 0.01235 0.60520 0.50628 1.00000
  Pt2 Pt 0.53137 0.09525 0.49138 1.00000
  Pt3 Pt 0.48588 0.15705 0.01199 1.00000
  Rh1 Rh 0.92957 0.11941 0.87750 1.00000
  Rh2 Rh 0.41537 0.58032 0.87338 1.00000
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