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TbCu2H8Pd

Alexandria ALEX

Alex-ID: agm007407320 · Space group: P-1 (#2)

Basic Information

Formula
TbCu2H8Pd
Alex-ID
agm007407320
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.38
ų
Cell a
5.6251
Å
Cell b
4.4714
Å
Cell c
4.4066
Å
α angle
94.45
°
β angle
92.32
°
γ angle
82.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCu2H8Pd
Tb
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1365
eV/atom
Formation energy
-0.1460
eV/atom
Corrected total energy
-45.8148
eV
Raw total energy
-45.8148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_490_spg2

Decomposition

CuH4 TbH4Pd3 TbH3 Cu

Computed at

2024-10-22 02:51:37.546079

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: agm007407320).

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 agm007407320
data_agm007407320
_cell_length_a     5.62512
_cell_length_b     4.47140
_cell_length_c     4.40661
_cell_angle_alpha  94.45388
_cell_angle_beta   92.32166
_cell_angle_gamma  82.02086
_cell_volume       109.38181
_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 0.00000 1.00000
  Cu1 Cu 0.29245 0.96156 0.53827 1.00000
  Cu2 Cu 0.70755 0.03844 0.46173 1.00000
  H1 H 0.13420 0.72505 0.73362 1.00000
  H2 H 0.43407 0.26917 0.46404 1.00000
  H3 H 0.86580 0.27495 0.26638 1.00000
  H4 H 0.18380 0.76330 0.24466 1.00000
  H5 H 0.81620 0.23670 0.75534 1.00000
  H6 H 0.78306 0.80736 0.13024 1.00000
  H7 H 0.21694 0.19264 0.86976 1.00000
  H8 H 0.56593 0.73083 0.53596 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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