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TbH6PdPt2

Alexandria ALEX

Alex-ID: agm007693656 · Space group: R-3m (#166)

Basic Information

Formula
TbH6PdPt2
Alex-ID
agm007693656
Elements
4
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
95.72
ų
Cell a
4.7622
Å
Cell b
4.7531
Å
Cell c
5.6059
Å
α angle
65.05
°
β angle
115.12
°
γ angle
120.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbH6PdPt2
Tb
1.00 · 10.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0681
eV/atom
Formation energy
-0.3675
eV/atom
Corrected total energy
-45.1144
eV
Raw total energy
-45.1144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_392_spg2

Decomposition

TbH3Pt TbH4Pd3 Tb(HPt)3 Tb(H3Pt)4

Computed at

2024-03-05 18:05:54.615317

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: agm007693656).

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 agm007693656
data_agm007693656
_cell_length_a     4.76223
_cell_length_b     4.75312
_cell_length_c     5.60589
_cell_angle_alpha  65.05176
_cell_angle_beta   115.11643
_cell_angle_gamma  120.19283
_cell_volume       95.72388
_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 0.50000 0.50000 0.50000 1.00000
  H1 H 0.94613 0.05388 0.30051 1.00000
  H2 H 0.59231 0.94642 0.69852 1.00000
  H3 H 0.05256 0.40591 0.69864 1.00000
  H4 H 0.05387 0.94612 0.69949 1.00000
  H5 H 0.40769 0.05358 0.30148 1.00000
  H6 H 0.94744 0.59409 0.30136 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.71435 0.28556 0.14343 1.00000
  Pt2 Pt 0.28565 0.71444 0.85657 1.00000
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