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Tb5Te4Pd

Alexandria ALEX

Alex-ID: agm006100643 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb5Te4Pd
Alex-ID
agm006100643
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
287.18
ų
Cell a
4.2958
Å
Cell b
4.2958
Å
Cell c
15.8558
Å
α angle
97.79
°
β angle
97.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Te4Pd
Tb
5.00 · 50.0%
Te
4.00 · 40.0%
Pd
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0605
eV/atom
Formation energy
-1.1954
eV/atom
Corrected total energy
-52.8753
eV
Raw total energy
-52.8753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0383
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

TbTe TbPd

Computed at

2023-10-17 19:23:33

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: agm006100643).

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 agm006100643
data_agm006100643
_cell_length_a     4.29577
_cell_length_b     4.29578
_cell_length_c     15.85580
_cell_angle_alpha  97.78544
_cell_angle_beta   97.78544
_cell_angle_gamma  90.00000
_cell_volume       287.17846
_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 0.08734 0.08734 0.17469 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.91266 0.91266 0.82531 1.00000
  Tb4 Tb 0.29079 0.29079 0.58159 1.00000
  Tb5 Tb 0.70921 0.70921 0.41841 1.00000
  Te1 Te 0.39493 0.39493 0.78985 1.00000
  Te2 Te 0.80902 0.80902 0.61803 1.00000
  Te3 Te 0.19098 0.19098 0.38197 1.00000
  Te4 Te 0.60507 0.60507 0.21015 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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