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Tb3Nd5Pd

Alexandria ALEX

Alex-ID: agm072392569 · Space group: Cm (#8)

Basic Information

Formula
Tb3Nd5Pd
Alex-ID
agm072392569
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
296.04
ų
Cell a
6.3513
Å
Cell b
6.3513
Å
Cell c
7.8103
Å
α angle
88.45
°
β angle
88.45
°
γ angle
70.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd5Pd
Tb
3.00 · 33.3%
Nd
5.00 · 55.6%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-0.0847
eV/atom
Corrected total energy
-43.7137
eV
Raw total energy
-43.7137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
11.7588
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C5_1260_spg157

Decomposition

Tb3Pd Nd

Computed at

2024-09-24 17:14:04.423374

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: agm072392569).

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 agm072392569
data_agm072392569
_cell_length_a     6.35129
_cell_length_b     6.35129
_cell_length_c     7.81035
_cell_angle_alpha  88.44932
_cell_angle_beta   88.44932
_cell_angle_gamma  70.07685
_cell_volume       296.04272
_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 0.11364 0.62108 0.80570 1.00000
  Tb2 Tb 0.62108 0.11364 0.80570 1.00000
  Tb3 Tb 0.11886 0.11886 0.57371 1.00000
  Nd1 Nd 0.62602 0.62602 0.61171 1.00000
  Nd2 Nd 0.12763 0.62738 0.36359 1.00000
  Nd3 Nd 0.65562 0.65562 0.09884 1.00000
  Nd4 Nd 0.62738 0.12763 0.36359 1.00000
  Nd5 Nd 0.09290 0.09290 0.06625 1.00000
  Pd1 Pd 0.37541 0.37541 0.07304 1.00000
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