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Tb2PrCd3

Alexandria ALEX

Alex-ID: agm034652000 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2PrCd3
Alex-ID
agm034652000
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
164.55
ų
Cell a
8.5262
Å
Cell b
8.5262
Å
Cell c
3.7836
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PrCd3
Tb
2.00 · 33.3%
Pr
1.00 · 16.7%
Cd
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-0.3066
eV/atom
Corrected total energy
-18.6591
eV
Raw total energy
-18.6591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
7.1721
Total magnetisation
1.0290
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

PrCd TbCd

Computed at

2025-01-22 08:27:07

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: agm034652000).

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 agm034652000
data_agm034652000
_cell_length_a     8.52623
_cell_length_b     8.52623
_cell_length_c     3.78363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.25620
_cell_volume       164.54925
_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 0.66562 0.33438 0.50000 1.00000
  Tb2 Tb 0.33438 0.66562 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.17296 0.82704 0.00000 1.00000
  Cd3 Cd 0.82704 0.17296 0.00000 1.00000
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