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Tb2(CrPd)3

Alexandria ALEX

Alex-ID: agm009309528 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Tb2(CrPd)3
Alex-ID
agm009309528
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
146.26
ų
Cell a
4.1626
Å
Cell b
4.4595
Å
Cell c
7.8792
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(CrPd)3
Tb
2.00 · 25.0%
Cr
3.00 · 37.5%
Pd
3.00 · 37.5%

Energy & Stability

Energy above hull
0.3888
eV/atom
Formation energy
-0.1855
eV/atom
Corrected total energy
-55.1976
eV
Raw total energy
-55.1976
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
4.4604
Total magnetisation
4.4007
μB

Additional Information

Prototype ID

A2B3C3_18_spg47

Decomposition

Tb3Pd4 Tb3Pd5 Cr

Computed at

2024-05-28 19:35:38.546960

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: agm009309528).

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 agm009309528
data_agm009309528
_cell_length_a     4.16264
_cell_length_b     4.45954
_cell_length_c     7.87918
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       146.26488
_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 0.00000 0.00000 0.24267 1.00000
  Tb2 Tb 0.00000 0.00000 0.75733 1.00000
  Cr1 Cr 0.50000 0.50000 0.26583 1.00000
  Cr2 Cr 0.50000 0.50000 0.73417 1.00000
  Cr3 Cr 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
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