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Tb(ErPd2)2

Alexandria ALEX

Alex-ID: agm006017668 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb(ErPd2)2
Alex-ID
agm006017668
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.25
ų
Cell a
5.8843
Å
Cell b
5.8843
Å
Cell c
5.8843
Å
α angle
113.53
°
β angle
107.48
°
γ angle
107.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(ErPd2)2
Tb
1.00 · 14.3%
Er
2.00 · 28.6%
Pd
4.00 · 57.1%

Energy & Stability

Energy above hull
0.3409
eV/atom
Formation energy
-0.6089
eV/atom
Corrected total energy
-38.7919
eV
Raw total energy
-38.7919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_28_spg97

Decomposition

Tb3Pd4 Er3Pd4

Computed at

2023-10-14 11:27:01

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: agm006017668).

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 agm006017668
data_agm006017668
_cell_length_a     5.88434
_cell_length_b     5.88434
_cell_length_c     5.88434
_cell_angle_alpha  113.53067
_cell_angle_beta   107.48043
_cell_angle_gamma  107.48043
_cell_volume       156.25067
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  Pd4 Pd 0.00000 0.50000 0.00000 1.00000
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