Navigation

HEAS Data Platform · Materials Science Database

TbPdW

Alexandria ALEX

Alex-ID: agm013424902 · Space group: Amm2 (#38)

Basic Information

Formula
TbPdW
Alex-ID
agm013424902
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
235.85
ų
Cell a
5.3918
Å
Cell b
5.3918
Å
Cell c
9.2775
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPdW
Tb
4.00 · 33.3%
Pd
4.00 · 33.3%
W
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3805
eV/atom
Formation energy
-0.2274
eV/atom
Corrected total energy
-93.8426
eV
Raw total energy
-93.8426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.3789
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC_47_spg38

Decomposition

TbPd W

Computed at

2024-07-13 01:42:35.532025

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: agm013424902).

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 agm013424902
data_agm013424902
_cell_length_a     5.39178
_cell_length_b     5.39178
_cell_length_c     9.27754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.02107
_cell_volume       235.84569
_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 0.32882 0.67118 0.81848 1.00000
  Tb2 Tb 0.66216 0.33784 0.69048 1.00000
  Tb3 Tb 0.66216 0.33784 0.30952 1.00000
  Tb4 Tb 0.32882 0.67118 0.18152 1.00000
  Pd1 Pd 0.99015 0.00985 0.75164 1.00000
  Pd2 Pd 0.99015 0.00985 0.24836 1.00000
  Pd3 Pd 0.35263 0.15504 0.00000 1.00000
  Pd4 Pd 0.84496 0.64737 0.00000 1.00000
  W1 W 0.84797 0.15203 0.00000 1.00000
  W2 W 0.65264 0.83042 0.50000 1.00000
  W3 W 0.16958 0.34736 0.50000 1.00000
  W4 W 0.16973 0.83027 0.50000 1.00000
Get direct link