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TbCu3(H4Pd)2

Alexandria ALEX

Alex-ID: agm006644646 · Space group: Cm (#8)

Basic Information

Formula
TbCu3(H4Pd)2
Alex-ID
agm006644646
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
129.90
ų
Cell a
5.2173
Å
Cell b
5.2173
Å
Cell c
6.8689
Å
α angle
57.76
°
β angle
122.24
°
γ angle
117.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCu3(H4Pd)2
Tb
1.00 · 7.1%
Cu
3.00 · 21.4%
H
8.00 · 57.1%
Pd
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-0.1668
eV/atom
Corrected total energy
-55.7513
eV
Raw total energy
-55.7513
eV

Electronic Structure

Indirect band gap
0.4209
eV
Direct band gap
0.9979
eV
DOS at Fermi level
0.0312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D8_5_spg160

Decomposition

CuH4 TbH4Pd3 TbH3 Cu

Computed at

2025-05-27 22:15:08

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: agm006644646).

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 agm006644646
data_agm006644646
_cell_length_a     5.21729
_cell_length_b     5.21729
_cell_length_c     6.86886
_cell_angle_alpha  57.75907
_cell_angle_beta   122.24093
_cell_angle_gamma  117.07526
_cell_volume       129.90169
_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 0.14317 0.85683 0.44298 1.00000
  Cu1 Cu 0.49725 0.98349 0.04951 1.00000
  Cu2 Cu 0.01651 0.50275 0.04951 1.00000
  Cu3 Cu 0.57047 0.42953 0.18872 1.00000
  H1 H 0.77099 0.22901 0.19958 1.00000
  H2 H 0.17017 0.82983 0.82501 1.00000
  H3 H 0.77108 0.22892 0.73654 1.00000
  H4 H 0.26299 0.35833 0.69532 1.00000
  H5 H 0.64167 0.73701 0.69532 1.00000
  H6 H 0.19351 0.25503 0.09582 1.00000
  H7 H 0.74497 0.80649 0.09582 1.00000
  H8 H 0.28211 0.71789 0.25047 1.00000
  Pd1 Pd 0.92135 0.07865 0.64918 1.00000
  Pd2 Pd 0.52896 0.47104 0.54772 1.00000
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