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TbCuSi2Pd

Alexandria ALEX

Alex-ID: agm005018575 · Space group: I-4m2 (#119)

Basic Information

Formula
TbCuSi2Pd
Alex-ID
agm005018575
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
83.15
ų
Cell a
4.0495
Å
Cell b
4.0495
Å
Cell c
5.8235
Å
α angle
110.35
°
β angle
110.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCuSi2Pd
Tb
1.00 · 20.0%
Cu
1.00 · 20.0%
Si
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.7627
eV/atom
Corrected total energy
-28.6447
eV
Raw total energy
-28.6447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2156
eV
DOS at Fermi level
2.1544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

Tb2CuSi4Pd3 Tb(CuSi)2

Computed at

2022-07-05 03:19:25.211425

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: agm005018575).

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 agm005018575
data_agm005018575
_cell_length_a     4.04949
_cell_length_b     4.04949
_cell_length_c     5.82347
_cell_angle_alpha  110.34593
_cell_angle_beta   110.34593
_cell_angle_gamma  90.00000
_cell_volume       83.15390
_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
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.61529 0.61529 0.23058 1.00000
  Si2 Si 0.38471 0.38471 0.76942 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
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