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TbSmPd2

Alexandria ALEX

Alex-ID: agm013204294 · Space group: Pmc2_1 (#26)

Basic Information

Formula
TbSmPd2
Alex-ID
agm013204294
Elements
3
Sites
8
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
185.52
ų
Cell a
4.6573
Å
Cell b
5.6346
Å
Cell c
7.0695
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSmPd2
Tb
2.00 · 25.0%
Sm
2.00 · 25.0%
Pd
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-0.8782
eV/atom
Corrected total energy
-46.5083
eV
Raw total energy
-46.5083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0210
eV
DOS at Fermi level
3.6351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_85_spg53

Decomposition

SmPd TbPd

Computed at

2025-07-01 07:59:01

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: agm013204294).

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 agm013204294
data_agm013204294
_cell_length_a     4.65734
_cell_length_b     5.63461
_cell_length_c     7.06946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.51882
_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 0.60798 0.68279 1.00000
  Tb2 Tb 0.00000 0.39202 0.18279 1.00000
  Sm1 Sm 0.50000 0.89228 0.31777 1.00000
  Sm2 Sm 0.50000 0.10772 0.81777 1.00000
  Pd1 Pd 0.00000 0.10049 0.54184 1.00000
  Pd2 Pd 0.00000 0.89951 0.04184 1.00000
  Pd3 Pd 0.50000 0.40535 0.45738 1.00000
  Pd4 Pd 0.50000 0.59465 0.95738 1.00000
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