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Tb3ScPd3

Alexandria ALEX

Alex-ID: agm003545487 · Space group: C2/m (#12)

Basic Information

Formula
Tb3ScPd3
Alex-ID
agm003545487
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.77
ų
Cell a
6.8686
Å
Cell b
6.8686
Å
Cell c
7.0559
Å
α angle
91.95
°
β angle
91.95
°
γ angle
97.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3ScPd3
Tb
6.00 · 42.9%
Sc
2.00 · 14.3%
Pd
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-0.6815
eV/atom
Corrected total energy
-81.1552
eV
Raw total energy
-81.1552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
10.3902
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_288_spg12

Decomposition

Sc2Pd Tb3Pd TbPd

Computed at

2022-04-04 07:27:33.198707

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: agm003545487).

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 agm003545487
data_agm003545487
_cell_length_a     6.86863
_cell_length_b     6.86863
_cell_length_c     7.05587
_cell_angle_alpha  91.94667
_cell_angle_beta   91.94667
_cell_angle_gamma  97.27591
_cell_volume       329.76542
_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 0.65166 0.65166 0.36875 1.00000
  Tb2 Tb 0.17449 0.82551 0.50000 1.00000
  Tb3 Tb 0.82551 0.17449 0.50000 1.00000
  Tb4 Tb 0.25715 0.74285 0.00000 1.00000
  Tb5 Tb 0.74285 0.25715 0.00000 1.00000
  Tb6 Tb 0.34834 0.34834 0.63125 1.00000
  Sc1 Sc 0.74431 0.74431 0.87918 1.00000
  Sc2 Sc 0.25569 0.25569 0.12082 1.00000
  Pd1 Pd 0.93699 0.93699 0.18558 1.00000
  Pd2 Pd 0.96652 0.50812 0.71624 1.00000
  Pd3 Pd 0.50812 0.96652 0.71624 1.00000
  Pd4 Pd 0.03348 0.49188 0.28376 1.00000
  Pd5 Pd 0.49188 0.03348 0.28376 1.00000
  Pd6 Pd 0.06301 0.06301 0.81442 1.00000
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