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Tb4Ag3Au

Alexandria ALEX

Alex-ID: agm005941579 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Tb4Ag3Au
Alex-ID
agm005941579
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
193.07
ų
Cell a
3.6330
Å
Cell b
3.6330
Å
Cell c
14.6282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Ag3Au
Au
1.00 · 12.5%
Tb
4.00 · 50.0%
Ag
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.4499
eV/atom
Corrected total energy
-33.9596
eV
Raw total energy
-33.9596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
5.4247
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_38_spg123

Decomposition

Tb5Ag4Au TbAu

Computed at

2023-09-13 12:57:01.788516

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: agm005941579).

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 agm005941579
data_agm005941579
_cell_length_a     3.63298
_cell_length_b     3.63298
_cell_length_c     14.62819
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.07065
_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
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.87860 1.00000
  Tb2 Tb 0.00000 0.00000 0.12140 1.00000
  Tb3 Tb 0.00000 0.00000 0.37392 1.00000
  Tb4 Tb 0.00000 0.00000 0.62608 1.00000
  Ag1 Ag 0.50000 0.50000 0.25010 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.50000 0.50000 0.74990 1.00000
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