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TbZn3CuPd

Alexandria ALEX

Alex-ID: agm005044982 · Space group: Cmcm (#63)

Basic Information

Formula
TbZn3CuPd
Alex-ID
agm005044982
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
231.87
ų
Cell a
5.3106
Å
Cell b
7.9602
Å
Cell c
6.7769
Å
α angle
125.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZn3CuPd
Tb
2.00 · 16.7%
Zn
6.00 · 50.0%
Cu
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2500
eV/atom
Formation energy
-0.2043
eV/atom
Corrected total energy
-38.0907
eV
Raw total energy
-38.0907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0435
eV
DOS at Fermi level
6.1969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_384_spg63

Decomposition

TbZn3Pd2 TbZn3Cu2

Computed at

2022-07-05 18:08:00.668639

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: agm005044982).

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 agm005044982
data_agm005044982
_cell_length_a     5.31055
_cell_length_b     7.96025
_cell_length_c     6.77692
_cell_angle_alpha  125.96603
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.86922
_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 0.75000 0.30553 0.61105 1.00000
  Tb2 Tb 0.25000 0.69447 0.38895 1.00000
  Zn1 Zn 0.25000 0.17194 0.34388 1.00000
  Zn2 Zn 0.00000 0.25104 1.00000 1.00000
  Zn3 Zn 0.50000 0.74896 0.00000 1.00000
  Zn4 Zn 0.50000 0.25104 1.00000 1.00000
  Zn5 Zn 0.00000 0.74896 0.00000 1.00000
  Zn6 Zn 0.75000 0.82806 0.65612 1.00000
  Cu1 Cu 0.25000 0.94842 0.89683 1.00000
  Cu2 Cu 0.75000 0.05158 0.10317 1.00000
  Pd1 Pd 0.25000 0.40851 0.81703 1.00000
  Pd2 Pd 0.75000 0.59149 0.18297 1.00000
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