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TbCd(H3Pd)2

Alexandria ALEX

Alex-ID: agm007707938 · Space group: C2/c (#15)

Basic Information

Formula
TbCd(H3Pd)2
Alex-ID
agm007707938
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
227.76
ų
Cell a
5.9369
Å
Cell b
5.9369
Å
Cell c
6.5104
Å
α angle
93.64
°
β angle
93.64
°
γ angle
94.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCd(H3Pd)2
Tb
2.00 · 10.0%
Cd
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1750
eV/atom
Formation energy
-0.2372
eV/atom
Corrected total energy
-75.5039
eV
Raw total energy
-75.5039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0492
eV
DOS at Fermi level
3.0667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1202_spg63

Decomposition

Cd(HPd)2 TbH3 H4Pd CdPd

Computed at

2024-07-09 20:03:37.917490

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: agm007707938).

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 agm007707938
data_agm007707938
_cell_length_a     5.93692
_cell_length_b     5.93692
_cell_length_c     6.51037
_cell_angle_alpha  93.63785
_cell_angle_beta   93.63785
_cell_angle_gamma  94.50238
_cell_volume       227.76132
_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 0.36618 0.63382 0.75000 1.00000
  Tb2 Tb 0.63382 0.36618 0.25000 1.00000
  Cd1 Cd 0.83474 0.16526 0.75000 1.00000
  Cd2 Cd 0.16526 0.83474 0.25000 1.00000
  H1 H 0.16789 0.89078 0.58298 1.00000
  H2 H 0.10922 0.83211 0.91702 1.00000
  H3 H 0.83211 0.10922 0.41702 1.00000
  H4 H 0.89078 0.16789 0.08298 1.00000
  H5 H 0.21986 0.25141 0.80436 1.00000
  H6 H 0.74859 0.78014 0.69564 1.00000
  H7 H 0.78014 0.74859 0.19564 1.00000
  H8 H 0.25141 0.21986 0.30436 1.00000
  H9 H 0.52356 0.35992 0.57665 1.00000
  H10 H 0.64008 0.47644 0.92335 1.00000
  H11 H 0.47644 0.64008 0.42335 1.00000
  H12 H 0.35992 0.52356 0.07665 1.00000
  Pd1 Pd 0.13500 0.33128 0.08251 1.00000
  Pd2 Pd 0.66872 0.86500 0.41749 1.00000
  Pd3 Pd 0.86500 0.66872 0.91749 1.00000
  Pd4 Pd 0.33128 0.13500 0.58251 1.00000
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