Navigation

HEAS Data Platform · Materials Science Database

TbYAu4

Alexandria ALEX

Alex-ID: agm005770055 · Space group: Cmmm (#65)

Basic Information

Formula
TbYAu4
Alex-ID
agm005770055
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
128.56
ų
Cell a
5.3207
Å
Cell b
5.3113
Å
Cell c
5.2698
Å
α angle
89.97
°
β angle
59.68
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYAu4
Tb
1.00 · 16.7%
Y
1.00 · 16.7%
Au
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.8550
eV/atom
Corrected total energy
-29.3347
eV
Raw total energy
-29.3347
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0547
eV
DOS at Fermi level
2.4905
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1111_spg65

Decomposition

TbYAu4

Computed at

2023-08-05 04:53:08.831573

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: agm005770055).

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 agm005770055
data_agm005770055
_cell_length_a     5.32067
_cell_length_b     5.31132
_cell_length_c     5.26977
_cell_angle_alpha  89.97330
_cell_angle_beta   59.68163
_cell_angle_gamma  89.95929
_cell_volume       128.55502
_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 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.33505 0.49993 0.82991 1.00000
  Au2 Au 0.66495 0.50007 0.17009 1.00000
  Au3 Au 0.16482 0.00004 0.17032 1.00000
  Au4 Au 0.83518 0.99996 0.82968 1.00000
Get direct link