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TbZr2(AlPd)3

Alexandria ALEX

Alex-ID: agm034952698 · Space group: Amm2 (#38)

Basic Information

Formula
TbZr2(AlPd)3
Alex-ID
agm034952698
Elements
4
Sites
9
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
168.15
ų
Cell a
7.2596
Å
Cell b
7.2596
Å
Cell c
3.6995
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbZr2(AlPd)3
Tb
1.00 · 11.1%
Zr
2.00 · 22.2%
Al
3.00 · 33.3%
Pd
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0179
eV/atom
Formation energy
-0.7762
eV/atom
Corrected total energy
-55.5298
eV
Raw total energy
-55.5298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
4.9981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

ZrAlPd TbAlPd

Computed at

2024-11-03 07:48:33.643897

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: agm034952698).

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 agm034952698
data_agm034952698
_cell_length_a     7.25959
_cell_length_b     7.25959
_cell_length_c     3.69947
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.40526
_cell_volume       168.15381
_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 0.59054 0.59054 0.00000 1.00000
  Zr1 Zr 0.40724 0.99937 0.00000 1.00000
  Zr2 Zr 0.99937 0.40724 0.00000 1.00000
  Al1 Al 0.24555 0.24555 0.50000 1.00000
  Al2 Al 0.74890 0.00925 0.50000 1.00000
  Al3 Al 0.00925 0.74890 0.50000 1.00000
  Pd1 Pd 0.32765 0.66826 0.50000 1.00000
  Pd2 Pd 0.66826 0.32765 0.50000 1.00000
  Pd3 Pd 0.00315 0.00315 0.00000 1.00000
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