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Tb5(PdRh)2

Alexandria ALEX

Alex-ID: agm003314769 · Space group: Ima2 (#46)

Basic Information

Formula
Tb5(PdRh)2
Alex-ID
agm003314769
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
427.04
ų
Cell a
6.5771
Å
Cell b
7.3497
Å
Cell c
10.1172
Å
α angle
111.30
°
β angle
108.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(PdRh)2
Tb
10.00 · 55.6%
Pd
4.00 · 22.2%
Rh
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.7069
eV/atom
Corrected total energy
-109.2249
eV
Raw total energy
-109.2249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.6823
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_198_spg46

Decomposition

Tb2PdRh Tb5Rh3 TbPd

Computed at

2022-01-21 20:35:20.275025

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: agm003314769).

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 agm003314769
data_agm003314769
_cell_length_a     6.57711
_cell_length_b     7.34975
_cell_length_c     10.11724
_cell_angle_alpha  111.29861
_cell_angle_beta   108.96827
_cell_angle_gamma  90.00000
_cell_volume       427.03544
_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 0.25341 0.64647 0.85257 1.00000
  Tb2 Tb 0.74659 0.79390 0.14743 1.00000
  Tb3 Tb 0.09916 0.14647 0.85257 1.00000
  Tb4 Tb 0.90084 0.29390 0.14743 1.00000
  Tb5 Tb 0.31886 0.01406 0.30981 1.00000
  Tb6 Tb 0.68114 0.70426 0.69019 1.00000
  Tb7 Tb 0.49095 0.51406 0.30981 1.00000
  Tb8 Tb 0.50905 0.20426 0.69019 1.00000
  Tb9 Tb 0.11852 0.74626 0.50000 1.00000
  Tb10 Tb 0.88148 0.24626 0.50000 1.00000
  Pd1 Pd 0.14375 0.62298 0.14115 1.00000
  Pd2 Pd 0.85625 0.48183 0.85885 1.00000
  Pd3 Pd 0.49740 0.12298 0.14115 1.00000
  Pd4 Pd 0.50260 0.98183 0.85885 1.00000
  Rh1 Rh 1.00000 0.92406 1.00000 1.00000
  Rh2 Rh 0.50000 0.42406 1.00000 1.00000
  Rh3 Rh 0.27457 0.40218 0.50000 1.00000
  Rh4 Rh 0.72543 0.90218 0.50000 1.00000
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