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Tb4Pr3Pd2

Alexandria ALEX

Alex-ID: agm012589941 · Space group: P-1 (#2)

Basic Information

Formula
Tb4Pr3Pd2
Alex-ID
agm012589941
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
272.04
ų
Cell a
6.3572
Å
Cell b
6.5695
Å
Cell c
7.0134
Å
α angle
106.10
°
β angle
93.51
°
γ angle
102.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Pr3Pd2
Tb
4.00 · 44.4%
Pr
3.00 · 33.3%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1473
eV/atom
Formation energy
-0.2614
eV/atom
Corrected total energy
-45.6198
eV
Raw total energy
-45.6198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4946
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_2_spg71

Decomposition

Tb3Pd Pr TbPd

Computed at

2024-07-13 00:49:26.187550

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: agm012589941).

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 agm012589941
data_agm012589941
_cell_length_a     6.35720
_cell_length_b     6.56953
_cell_length_c     7.01341
_cell_angle_alpha  106.10066
_cell_angle_beta   93.50995
_cell_angle_gamma  102.81997
_cell_volume       272.03675
_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 0.33976 0.20682 0.50158 1.00000
  Tb2 Tb 0.66024 0.79318 0.49842 1.00000
  Tb3 Tb 0.52568 0.27163 0.03696 1.00000
  Tb4 Tb 0.47432 0.72837 0.96304 1.00000
  Pr1 Pr 0.07851 0.56234 0.26351 1.00000
  Pr2 Pr 0.92149 0.43766 0.73649 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.25215 0.84704 0.66552 1.00000
  Pd2 Pd 0.74785 0.15296 0.33448 1.00000
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