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TbH7(PtRh)2

Alexandria ALEX

Alex-ID: agm006453733 · Space group: Imm2 (#44)

Basic Information

Formula
TbH7(PtRh)2
Alex-ID
agm006453733
Elements
4
Sites
12
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
111.46
ų
Cell a
7.5187
Å
Cell b
7.5187
Å
Cell c
7.5187
Å
α angle
150.99
°
β angle
147.16
°
γ angle
44.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH7(PtRh)2
Tb
1.00 · 8.3%
H
7.00 · 58.3%
Pt
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-0.3004
eV/atom
Corrected total energy
-57.7938
eV
Raw total energy
-57.7938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
2.4066
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_89_spg8

Decomposition

TbH6Rh Tb(HPt)3 Tb2HPt6 H8Rh3

Computed at

2024-02-29 08:41:59.455210

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: agm006453733).

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 agm006453733
data_agm006453733
_cell_length_a     7.51874
_cell_length_b     7.51874
_cell_length_c     7.51874
_cell_angle_alpha  150.99342
_cell_angle_beta   147.15662
_cell_angle_gamma  44.37972
_cell_volume       111.45643
_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 0.51077 0.50000 0.01077 1.00000
  H1 H 0.59992 0.12061 0.47931 1.00000
  H2 H 0.72697 0.74254 0.98443 1.00000
  H3 H 0.92348 0.38819 0.53529 1.00000
  H4 H 0.35871 0.87939 0.47931 1.00000
  H5 H 0.24189 0.25746 0.98443 1.00000
  H6 H 0.14709 0.61181 0.53529 1.00000
  H7 H 0.81837 0.00000 0.81837 1.00000
  Pt1 Pt 0.15150 0.10293 0.04858 1.00000
  Pt2 Pt 0.94565 0.89707 0.04858 1.00000
  Rh1 Rh 0.78036 0.24269 0.53767 1.00000
  Rh2 Rh 0.29498 0.75731 0.53767 1.00000
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