Navigation

HEAS Data Platform · Materials Science Database

Tb2PdRh

Alexandria ALEX

Alex-ID: agm013324739 · Space group: C2/m (#12)

Basic Information

Formula
Tb2PdRh
Alex-ID
agm013324739
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.27
ų
Cell a
7.1809
Å
Cell b
7.1809
Å
Cell c
8.8847
Å
α angle
51.59
°
β angle
128.41
°
γ angle
149.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PdRh
Tb
4.00 · 50.0%
Pd
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8779
eV/atom
Corrected total energy
-50.6413
eV
Raw total energy
-50.6413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
4.2974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1096_spg2

Decomposition

Tb2PdRh

Computed at

2025-01-19 04:39:47

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: agm013324739).

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 agm013324739
data_agm013324739
_cell_length_a     7.18086
_cell_length_b     7.18086
_cell_length_c     8.88474
_cell_angle_alpha  51.59270
_cell_angle_beta   128.40730
_cell_angle_gamma  149.82812
_cell_volume       176.26575
_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 0.13513 0.86487 0.01994 1.00000
  Tb2 Tb 0.86487 0.13513 0.98006 1.00000
  Tb3 Tb 0.14043 0.85957 0.50679 1.00000
  Tb4 Tb 0.85957 0.14043 0.49321 1.00000
  Pd1 Pd 0.58696 0.41304 0.71178 1.00000
  Pd2 Pd 0.41304 0.58696 0.28822 1.00000
  Rh1 Rh 0.41065 0.58935 0.78484 1.00000
  Rh2 Rh 0.58935 0.41065 0.21516 1.00000
Get direct link