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Tb2H6PtRh2

Alexandria ALEX

Alex-ID: agm006589720 · Space group: C2/m (#12)

Basic Information

Formula
Tb2H6PtRh2
Alex-ID
agm006589720
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.52
ų
Cell a
5.7950
Å
Cell b
5.7950
Å
Cell c
5.8787
Å
α angle
57.95
°
β angle
57.95
°
γ angle
48.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2H6PtRh2
Tb
2.00 · 18.2%
H
6.00 · 54.5%
Pt
1.00 · 9.1%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1390
eV/atom
Formation energy
-0.5384
eV/atom
Corrected total energy
-55.4160
eV
Raw total energy
-55.4160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1148
eV
DOS at Fermi level
3.9873
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_187_spg166

Decomposition

TbH6Rh TbH5Rh2 TbH3Rh TbPt3

Computed at

2024-02-28 16:57:53.079033

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: agm006589720).

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 agm006589720
data_agm006589720
_cell_length_a     5.79503
_cell_length_b     5.79503
_cell_length_c     5.87871
_cell_angle_alpha  57.94598
_cell_angle_beta   57.94598
_cell_angle_gamma  48.06098
_cell_volume       119.51548
_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
  Tb1 Tb 0.30148 0.30148 0.71817 1.00000
  Tb2 Tb 0.69852 0.69852 0.28183 1.00000
  H1 H 0.18443 0.18443 0.20669 1.00000
  H2 H 0.85095 0.38557 0.70531 1.00000
  H3 H 0.61443 0.14905 0.29469 1.00000
  H4 H 0.14905 0.61443 0.29469 1.00000
  H5 H 0.38557 0.85095 0.70531 1.00000
  H6 H 0.81557 0.81557 0.79331 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00788 0.00788 0.26092 1.00000
  Rh2 Rh 0.99212 0.99212 0.73908 1.00000
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