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BaTb4Au5

Alexandria ALEX

Alex-ID: agm006118945 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
BaTb4Au5
Alex-ID
agm006118945
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
251.50
ų
Cell a
3.6716
Å
Cell b
3.6716
Å
Cell c
18.6565
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTb4Au5
Ba
1.00 · 10.0%
Tb
4.00 · 40.0%
Au
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.8007
eV/atom
Corrected total energy
-44.8455
eV
Raw total energy
-44.8455
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6020
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_276_spg123

Decomposition

TbAu BaAu

Computed at

2023-10-10 17:13:40

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: agm006118945).

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 agm006118945
data_agm006118945
_cell_length_a     3.67161
_cell_length_b     3.67161
_cell_length_c     18.65655
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       251.50344
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.21066 1.00000
  Tb2 Tb 0.00000 0.00000 0.40429 1.00000
  Tb3 Tb 0.00000 0.00000 0.59571 1.00000
  Tb4 Tb 0.00000 0.00000 0.78934 1.00000
  Au1 Au 0.50000 0.50000 0.12826 1.00000
  Au2 Au 0.50000 0.50000 0.30872 1.00000
  Au3 Au 0.50000 0.50000 0.50000 1.00000
  Au4 Au 0.50000 0.50000 0.69128 1.00000
  Au5 Au 0.50000 0.50000 0.87174 1.00000
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