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Tb2Sn3Pd4

Alexandria ALEX

Alex-ID: agm003334841 · Space group: Cmce (#64)

Basic Information

Formula
Tb2Sn3Pd4
Alex-ID
agm003334841
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
376.65
ų
Cell a
6.1061
Å
Cell b
7.5076
Å
Cell c
8.7652
Å
α angle
90.00
°
β angle
110.38
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sn3Pd4
Tb
4.00 · 22.2%
Sn
6.00 · 33.3%
Pd
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0546
eV/atom
Formation energy
-0.7653
eV/atom
Corrected total energy
-97.8645
eV
Raw total energy
-97.8645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0201
eV
DOS at Fermi level
8.9790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_206_spg64

Decomposition

TbSnPd2 SnPd TbSnPd

Computed at

2022-01-30 00:36:25.360476

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: agm003334841).

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 agm003334841
data_agm003334841
_cell_length_a     6.10614
_cell_length_b     7.50759
_cell_length_c     8.76515
_cell_angle_alpha  90.00000
_cell_angle_beta   110.38453
_cell_angle_gamma  90.00000
_cell_volume       376.65209
_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 0.10265 0.59193 0.20530 1.00000
  Tb2 Tb 0.89735 0.40807 0.79470 1.00000
  Tb3 Tb 0.39735 0.09193 0.79470 1.00000
  Tb4 Tb 0.60265 0.90807 0.20530 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.00000 1.00000
  Sn3 Sn 0.51216 0.75000 0.52433 1.00000
  Sn4 Sn 0.98784 0.25000 0.47567 1.00000
  Sn5 Sn 0.48784 0.25000 0.47567 1.00000
  Sn6 Sn 0.01216 0.75000 0.52433 1.00000
  Pd1 Pd 0.68170 0.75000 0.86339 1.00000
  Pd2 Pd 0.81830 0.25000 0.13661 1.00000
  Pd3 Pd 0.31830 0.25000 0.13661 1.00000
  Pd4 Pd 0.18170 0.75000 0.86339 1.00000
  Pd5 Pd 0.16664 0.98043 0.33328 1.00000
  Pd6 Pd 0.83336 0.01957 0.66672 1.00000
  Pd7 Pd 0.33336 0.48043 0.66672 1.00000
  Pd8 Pd 0.66664 0.51957 0.33328 1.00000
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