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TmH8Pd3Rh2

Alexandria ALEX

Alex-ID: agm006648929 · Space group: P1 (#1)

Basic Information

Formula
TmH8Pd3Rh2
Alex-ID
agm006648929
Elements
4
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
127.45
ų
Cell a
5.5874
Å
Cell b
5.7777
Å
Cell c
5.5935
Å
α angle
59.66
°
β angle
89.84
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmH8Pd3Rh2
Tm
1.00 · 7.1%
H
8.00 · 57.1%
Pd
3.00 · 21.4%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.0676
eV/atom
Formation energy
-0.2958
eV/atom
Corrected total energy
-64.8116
eV
Raw total energy
-64.8116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2959
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_560_spg1

Decomposition

Tm2(H3Rh)3 H8Rh3 HPd Rh

Computed at

2024-03-26 10:38:09.233359

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: agm006648929).

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 agm006648929
data_agm006648929
_cell_length_a     5.58740
_cell_length_b     5.77774
_cell_length_c     5.59348
_cell_angle_alpha  59.66469
_cell_angle_beta   89.83658
_cell_angle_gamma  60.12303
_cell_volume       127.45337
_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 0.10130 0.24916 0.89880 1.00000
  H1 H 0.74343 0.42823 0.29520 1.00000
  H2 H 0.27280 0.56780 0.71711 1.00000
  H3 H 0.53718 0.12085 0.76165 1.00000
  H4 H 0.99653 0.87088 0.21400 1.00000
  H5 H 0.18402 0.43306 0.17075 1.00000
  H6 H 0.71814 0.69605 0.84593 1.00000
  H7 H 0.20499 0.99117 0.67077 1.00000
  H8 H 0.55270 0.86064 0.29860 1.00000
  Pd1 Pd 0.96237 0.97789 0.46250 1.00000
  Pd2 Pd 0.53483 0.48279 0.53428 1.00000
  Pd3 Pd 0.43469 0.55016 0.00456 1.00000
  Rh1 Rh 0.81368 0.74948 0.11469 1.00000
  Rh2 Rh 0.45065 0.03648 0.50384 1.00000
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