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TbTmThPd3

Alexandria ALEX

Alex-ID: agm063845732 · Space group: P2_1/m (#11)

Basic Information

Formula
TbTmThPd3
Alex-ID
agm063845732
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
277.02
ų
Cell a
4.5668
Å
Cell b
7.7953
Å
Cell c
7.7899
Å
α angle
87.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTmThPd3
Tb
2.00 · 16.7%
Tm
2.00 · 16.7%
Th
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.8813
eV/atom
Corrected total energy
-74.7847
eV
Raw total energy
-74.7847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0540
eV
DOS at Fermi level
7.7410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_960_spg12

Decomposition

Tb3ThPd4 Tm3ThPd4 TmThPd2

Computed at

2024-10-16 08:00:09.939840

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: agm063845732).

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 agm063845732
data_agm063845732
_cell_length_a     4.56676
_cell_length_b     7.79525
_cell_length_c     7.78993
_cell_angle_alpha  87.36783
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.02159
_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 0.75000 0.63973 0.37037 1.00000
  Tb2 Tb 0.25000 0.36027 0.62963 1.00000
  Tm1 Tm 0.25000 0.02516 0.31244 1.00000
  Tm2 Tm 0.75000 0.97484 0.68756 1.00000
  Th1 Th 0.25000 0.70224 0.97093 1.00000
  Th2 Th 0.75000 0.29776 0.02907 1.00000
  Pd1 Pd 0.25000 0.75980 0.58766 1.00000
  Pd2 Pd 0.75000 0.91666 0.09598 1.00000
  Pd3 Pd 0.75000 0.57584 0.75838 1.00000
  Pd4 Pd 0.75000 0.24020 0.41234 1.00000
  Pd5 Pd 0.25000 0.42416 0.24162 1.00000
  Pd6 Pd 0.25000 0.08334 0.90402 1.00000
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