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TmCd(H3Pd)2

Alexandria ALEX

Alex-ID: agm007708152 · Space group: C2/c (#15)

Basic Information

Formula
TmCd(H3Pd)2
Alex-ID
agm007708152
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
217.32
ų
Cell a
6.3757
Å
Cell b
6.3757
Å
Cell c
5.4225
Å
α angle
88.75
°
β angle
91.25
°
γ angle
80.56
°

Composition

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

Energy & Stability

Energy above hull
0.2063
eV/atom
Formation energy
-0.2085
eV/atom
Corrected total energy
-74.6079
eV
Raw total energy
-74.6079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

Cd(HPd)2 TmH3 H4Pd CdPd

Computed at

2025-05-29 05:25:57

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: agm007708152).

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 agm007708152
data_agm007708152
_cell_length_a     6.37566
_cell_length_b     6.37566
_cell_length_c     5.42255
_cell_angle_alpha  88.75061
_cell_angle_beta   91.24939
_cell_angle_gamma  80.56415
_cell_volume       217.31531
_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 0.63419 0.63419 0.25000 1.00000
  Tm2 Tm 0.36581 0.36581 0.75000 1.00000
  Cd1 Cd 0.15443 0.15443 0.25000 1.00000
  Cd2 Cd 0.84557 0.84557 0.75000 1.00000
  H1 H 0.65908 0.94732 0.38971 1.00000
  H2 H 0.94732 0.65908 0.11029 1.00000
  H3 H 0.34092 0.05268 0.61029 1.00000
  H4 H 0.05268 0.34092 0.88971 1.00000
  H5 H 0.80176 0.26405 0.34089 1.00000
  H6 H 0.26405 0.80176 0.15911 1.00000
  H7 H 0.19824 0.73595 0.65911 1.00000
  H8 H 0.73595 0.19824 0.84089 1.00000
  H9 H 0.50356 0.36536 0.11073 1.00000
  H10 H 0.36536 0.50356 0.38927 1.00000
  H11 H 0.49644 0.63464 0.88927 1.00000
  H12 H 0.63464 0.49644 0.61073 1.00000
  Pd1 Pd 0.89013 0.34607 0.62812 1.00000
  Pd2 Pd 0.34607 0.89013 0.87188 1.00000
  Pd3 Pd 0.10988 0.65393 0.37188 1.00000
  Pd4 Pd 0.65393 0.10988 0.12812 1.00000
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