Tb3Si2Au

Alexandria ALEX

Alex-ID: agm020493733 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Tb3Si2Au

Alex-ID

agm020493733

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

569.00

Å³

Cell a

4.2851

Cell b

11.5240

Cell c

11.5226

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb3Si2Au

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

Energy & Stability

Energy above hull

0.1163

eV/atom

Formation energy

-0.7270

eV/atom

Corrected total energy

-129.5294

Raw total energy

-129.5294

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0902

DOS at Fermi level

19.3506

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3_1912_spg62

Decomposition

TbSi TbAu

Computed at

2025-04-14 08:20:07

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: agm020493733).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020493733
data_agm020493733
_cell_length_a     4.28510
_cell_length_b     11.52399
_cell_length_c     11.52258
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       569.00127
_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 0.75000 0.37926 0.05532 1.00000
  Tb2 Tb 0.25000 0.62074 0.94468 1.00000
  Tb3 Tb 0.25000 0.87926 0.44468 1.00000
  Tb4 Tb 0.75000 0.12074 0.55532 1.00000
  Tb5 Tb 0.75000 0.68947 0.20472 1.00000
  Tb6 Tb 0.25000 0.31053 0.79528 1.00000
  Tb7 Tb 0.25000 0.18947 0.29528 1.00000
  Tb8 Tb 0.75000 0.81053 0.70472 1.00000
  Tb9 Tb 0.75000 0.43486 0.37581 1.00000
  Tb10 Tb 0.25000 0.56514 0.62419 1.00000
  Tb11 Tb 0.25000 0.93486 0.12419 1.00000
  Tb12 Tb 0.75000 0.06514 0.87581 1.00000
  Si1 Si 0.75000 0.68940 0.48312 1.00000
  Si2 Si 0.25000 0.31060 0.51688 1.00000
  Si3 Si 0.25000 0.18940 0.01688 1.00000
  Si4 Si 0.75000 0.81060 0.98312 1.00000
  Si5 Si 0.75000 0.99704 0.31300 1.00000
  Si6 Si 0.25000 0.00296 0.68700 1.00000
  Si7 Si 0.25000 0.49704 0.18700 1.00000
  Si8 Si 0.75000 0.50296 0.81300 1.00000
  Au1 Au 0.75000 0.13327 0.13193 1.00000
  Au2 Au 0.25000 0.86673 0.86807 1.00000
  Au3 Au 0.25000 0.63327 0.36807 1.00000
  Au4 Au 0.75000 0.36673 0.63193 1.00000

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