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Tb(Tm3Pd)2

Alexandria ALEX

Alex-ID: agm005646201 · Space group: C2/m (#12)

Basic Information

Formula
Tb(Tm3Pd)2
Alex-ID
agm005646201
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
239.45
ų
Cell a
3.6361
Å
Cell b
8.1449
Å
Cell c
8.5731
Å
α angle
79.54
°
β angle
77.76
°
γ angle
77.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Tm3Pd)2
Tb
1.00 · 11.1%
Tm
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.3842
eV/atom
Corrected total energy
-45.3051
eV
Raw total energy
-45.3051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7169
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1813_spg12

Decomposition

Tb5Tm4 TbTm5 Tm2Pd

Computed at

2023-07-09 04:06:04.288506

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: agm005646201).

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 agm005646201
data_agm005646201
_cell_length_a     3.63607
_cell_length_b     8.14489
_cell_length_c     8.57313
_cell_angle_alpha  79.54243
_cell_angle_beta   77.75680
_cell_angle_gamma  77.10228
_cell_volume       239.45083
_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 0.50000 0.50000 1.00000
  Tm1 Tm 0.03327 0.12288 0.81059 1.00000
  Tm2 Tm 0.28757 0.31520 0.10967 1.00000
  Tm3 Tm 0.71243 0.68480 0.89033 1.00000
  Tm4 Tm 0.30636 0.83378 0.55349 1.00000
  Tm5 Tm 0.69364 0.16622 0.44651 1.00000
  Tm6 Tm 0.96673 0.87712 0.18941 1.00000
  Pd1 Pd 0.40409 0.42217 0.76966 1.00000
  Pd2 Pd 0.59591 0.57783 0.23034 1.00000
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