Navigation

HEAS Data Platform · Materials Science Database

Tb3(GaPd)4

Alexandria ALEX

Alex-ID: agm005707309 · Space group: Immm (#71)

Basic Information

Formula
Tb3(GaPd)4
Alex-ID
agm005707309
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
213.12
ų
Cell a
4.1890
Å
Cell b
7.1481
Å
Cell c
8.2351
Å
α angle
115.72
°
β angle
104.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(GaPd)4
Tb
3.00 · 27.3%
Ga
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.8381
eV/atom
Corrected total energy
-56.0042
eV
Raw total energy
-56.0042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3642
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

TbGa2Pd TbGaPd2 TbGaPd

Computed at

2023-06-29 19:43:58.378203

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: agm005707309).

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 agm005707309
data_agm005707309
_cell_length_a     4.18905
_cell_length_b     7.14811
_cell_length_c     8.23508
_cell_angle_alpha  115.72193
_cell_angle_beta   104.73458
_cell_angle_gamma  90.00000
_cell_volume       213.11814
_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 0.12662 0.12662 0.25323 1.00000
  Tb2 Tb 0.87338 0.87338 0.74677 1.00000
  Tb3 Tb 0.00000 0.50000 0.00000 1.00000
  Ga1 Ga 0.32662 0.12774 0.65324 1.00000
  Ga2 Ga 0.67338 0.47450 0.34676 1.00000
  Ga3 Ga 0.67338 0.87226 0.34676 1.00000
  Ga4 Ga 0.32662 0.52550 0.65324 1.00000
  Pd1 Pd 0.21269 0.71269 0.42539 1.00000
  Pd2 Pd 0.78731 0.28731 0.57461 1.00000
  Pd3 Pd 0.50000 0.80155 0.00000 1.00000
  Pd4 Pd 0.50000 0.19845 1.00000 1.00000
Get direct link