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Tb(CdPd2)2

Alexandria ALEX

Alex-ID: agm003458447 · Space group: P1 (#1)

Basic Information

Formula
Tb(CdPd2)2
Alex-ID
agm003458447
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
256.95
ų
Cell a
5.8535
Å
Cell b
7.2486
Å
Cell c
6.7952
Å
α angle
111.77
°
β angle
103.76
°
γ angle
92.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(CdPd2)2
Tb
2.00 · 14.3%
Cd
4.00 · 28.6%
Pd
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1010
eV/atom
Formation energy
-0.5369
eV/atom
Corrected total energy
-62.0185
eV
Raw total energy
-62.0185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1136
eV
DOS at Fermi level
5.0716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1108_spg1

Decomposition

Tb2CdPd5 CdPd

Computed at

2022-02-18 20:03:09.675357

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: agm003458447).

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 agm003458447
data_agm003458447
_cell_length_a     5.85350
_cell_length_b     7.24859
_cell_length_c     6.79524
_cell_angle_alpha  111.77200
_cell_angle_beta   103.76274
_cell_angle_gamma  92.91886
_cell_volume       256.95163
_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 0.25297 0.70942 0.51071 1.00000
  Tb2 Tb 0.04684 0.86191 0.98319 1.00000
  Cd1 Cd 0.49920 0.41026 0.70244 1.00000
  Cd2 Cd 0.86622 0.97199 0.40565 1.00000
  Cd3 Cd 0.60092 0.26278 0.21193 1.00000
  Cd4 Cd 0.99356 0.39533 0.69354 1.00000
  Pd1 Pd 0.11208 0.28301 0.25571 1.00000
  Pd2 Pd 0.34894 0.56419 0.10773 1.00000
  Pd3 Pd 0.73865 0.66261 0.52976 1.00000
  Pd4 Pd 0.75244 0.10701 0.81813 1.00000
  Pd5 Pd 0.39440 0.01423 0.39468 1.00000
  Pd6 Pd 0.25020 0.11829 0.80946 1.00000
  Pd7 Pd 0.54414 0.83351 0.96672 1.00000
  Pd8 Pd 0.84943 0.55546 0.11034 1.00000
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