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TbH8Pt4Rh

Alexandria ALEX

Alex-ID: agm007061968 · Space group: P1 (#1)

Basic Information

Formula
TbH8Pt4Rh
Alex-ID
agm007061968
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
138.20
ų
Cell a
5.6806
Å
Cell b
5.3942
Å
Cell c
5.7088
Å
α angle
90.12
°
β angle
107.78
°
γ angle
122.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH8Pt4Rh
Tb
1.00 · 7.1%
H
8.00 · 57.1%
Pt
4.00 · 28.6%
Rh
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0825
eV/atom
Formation energy
-0.2662
eV/atom
Corrected total energy
-65.9804
eV
Raw total energy
-65.9804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2381
eV
DOS at Fermi level
3.2133
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_303_spg1

Decomposition

Tb(H3Pt)4 Tb2HPt6 H8Rh3 Pt

Computed at

2024-03-16 06:50:23.857751

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: agm007061968).

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 agm007061968
data_agm007061968
_cell_length_a     5.68061
_cell_length_b     5.39422
_cell_length_c     5.70883
_cell_angle_alpha  90.11994
_cell_angle_beta   107.78106
_cell_angle_gamma  122.06998
_cell_volume       138.20199
_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 0.42100 0.38523 0.73456 1.00000
  H1 H 0.41902 0.88022 0.71189 1.00000
  H2 H 0.97236 0.22225 0.40372 1.00000
  H3 H 0.98655 0.22431 0.87271 1.00000
  H4 H 0.69935 0.34270 0.53354 1.00000
  H5 H 0.42549 0.19178 0.09495 1.00000
  H6 H 0.86490 0.80820 0.70392 1.00000
  H7 H 0.03943 0.77400 0.31534 1.00000
  H8 H 0.13025 0.71021 0.95797 1.00000
  Pt1 Pt 0.65778 0.55001 0.30323 1.00000
  Pt2 Pt 0.11784 0.49864 0.24346 1.00000
  Pt3 Pt 0.71007 0.02757 0.56603 1.00000
  Pt4 Pt 0.52685 0.92837 0.02891 1.00000
  Rh1 Rh 0.02907 0.95651 0.02978 1.00000
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