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Tb4ZnAu8

Alexandria ALEX

Alex-ID: agm097541599 · Space group: Cmmm (#65)

Basic Information

Formula
Tb4ZnAu8
Alex-ID
agm097541599
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
282.85
ų
Cell a
3.7997
Å
Cell b
8.8465
Å
Cell c
9.5063
Å
α angle
62.27
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4ZnAu8
Tb
4.00 · 30.8%
Zn
1.00 · 7.7%
Au
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1136
eV/atom
Formation energy
-0.6841
eV/atom
Corrected total energy
-54.9197
eV
Raw total energy
-54.9197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0703
eV
DOS at Fermi level
6.7957
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

AB4C8_1733_spg38

Decomposition

TbZn3Au2 TbAu2

Computed at

2025-06-22 20:04:26

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: agm097541599).

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 agm097541599
data_agm097541599
_cell_length_a     3.79969
_cell_length_b     8.84646
_cell_length_c     9.50630
_cell_angle_alpha  62.27445
_cell_angle_beta   89.99857
_cell_angle_gamma  89.99919
_cell_volume       282.85463
_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 0.99998 0.05493 0.00006 1.00000
  Tb2 Tb 0.99996 0.48333 0.99994 1.00000
  Tb3 Tb 0.00003 0.49160 0.55562 1.00000
  Tb4 Tb 0.99996 0.04721 0.44438 1.00000
  Zn1 Zn 0.50001 0.76877 0.99999 1.00000
  Au1 Au 0.49995 0.18524 0.16769 1.00000
  Au2 Au 0.00002 0.66554 0.20783 1.00000
  Au3 Au 0.50003 0.71433 0.66692 1.00000
  Au4 Au 0.49998 0.15774 0.66597 1.00000
  Au5 Au 0.50001 0.82378 0.33401 1.00000
  Au6 Au 0.50007 0.38129 0.33311 1.00000
  Au7 Au 0.49999 0.35285 0.83232 1.00000
  Au8 Au 0.00001 0.87338 0.79216 1.00000
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