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Tb2Pd3Au

Alexandria ALEX

Alex-ID: agm005662763 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Tb2Pd3Au
Alex-ID
agm005662763
Elements
3
Sites
24
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
538.07
ų
Cell a
10.0062
Å
Cell b
10.0062
Å
Cell c
8.8849
Å
α angle
124.27
°
β angle
124.27
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Pd3Au
Tb
8.00 · 33.3%
Pd
12.00 · 50.0%
Au
4.00 · 16.7%

Energy & Stability

Energy above hull
0.2474
eV/atom
Formation energy
-0.6516
eV/atom
Corrected total energy
-128.1201
eV
Raw total energy
-128.1201
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0762
eV
DOS at Fermi level
13.2793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2802_spg141

Decomposition

Tb3Pd5 TbAu2 Tb2Pd5Au

Computed at

2023-08-24 04:36:25.310478

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: agm005662763).

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 agm005662763
data_agm005662763
_cell_length_a     10.00619
_cell_length_b     10.00619
_cell_length_c     8.88494
_cell_angle_alpha  124.27038
_cell_angle_beta   124.27036
_cell_angle_gamma  89.99998
_cell_volume       538.06862
_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 0.84744 0.65106 0.69489 1.00000
  Tb2 Tb 0.40256 0.70617 0.80511 1.00000
  Tb3 Tb 0.34894 0.15256 0.30511 1.00000
  Tb4 Tb 0.29383 0.59744 0.19489 1.00000
  Tb5 Tb 0.95617 0.15256 0.30511 1.00000
  Tb6 Tb 0.90106 0.59744 0.19489 1.00000
  Tb7 Tb 0.40256 0.09894 0.80511 1.00000
  Tb8 Tb 0.84744 0.04383 0.69489 1.00000
  Pd1 Pd 0.23710 0.76290 1.00000 1.00000
  Pd2 Pd 0.12500 0.87500 0.25000 1.00000
  Pd3 Pd 0.12500 0.37500 0.25000 1.00000
  Pd4 Pd 0.76290 0.76290 1.00000 1.00000
  Pd5 Pd 0.76290 0.23710 0.00000 1.00000
  Pd6 Pd 0.01290 0.51290 0.50000 1.00000
  Pd7 Pd 0.62500 0.87500 0.75000 1.00000
  Pd8 Pd 0.12500 0.87500 0.75000 1.00000
  Pd9 Pd 0.48710 0.98710 0.50000 1.00000
  Pd10 Pd 0.48710 0.51290 0.50000 1.00000
  Pd11 Pd 0.23710 0.23710 0.00000 1.00000
  Pd12 Pd 0.01290 0.98710 0.50000 1.00000
  Au1 Au 0.36762 0.36762 0.73523 1.00000
  Au2 Au 0.63238 0.63238 0.26477 1.00000
  Au3 Au 0.61762 0.11762 0.23523 1.00000
  Au4 Au 0.88238 0.38238 0.76477 1.00000
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