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Tb6Ag3Ir2Au

Alexandria ALEX

Alex-ID: agm034661384 · Space group: P2/m (#10)

Basic Information

Formula
Tb6Ag3Ir2Au
Alex-ID
agm034661384
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
275.54
ų
Cell a
8.0712
Å
Cell b
3.5460
Å
Cell c
10.1937
Å
α angle
90.00
°
β angle
109.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Ag3Ir2Au
Tb
6.00 · 50.0%
Ag
3.00 · 25.0%
Ir
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
-0.5891
eV/atom
Corrected total energy
-64.4168
eV
Raw total energy
-64.4168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
8.7715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

Tb5Ag4Au TbAg2 Tb5Ir3 TbAu

Computed at

2025-02-21 22:15:27

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: agm034661384).

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 agm034661384
data_agm034661384
_cell_length_a     8.07120
_cell_length_b     3.54602
_cell_length_c     10.19367
_cell_angle_alpha  90.00000
_cell_angle_beta   109.18653
_cell_angle_gamma  90.00000
_cell_volume       275.54390
_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 0.66456 0.00000 0.90143 1.00000
  Tb2 Tb 0.34823 0.00000 0.57750 1.00000
  Tb3 Tb 0.33544 0.00000 0.09857 1.00000
  Tb4 Tb 0.02435 0.00000 0.25497 1.00000
  Tb5 Tb 0.97565 0.00000 0.74503 1.00000
  Tb6 Tb 0.65177 0.00000 0.42250 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.67817 0.50000 0.16652 1.00000
  Ag3 Ag 0.32183 0.50000 0.83348 1.00000
  Ir1 Ir 0.66328 0.50000 0.66489 1.00000
  Ir2 Ir 0.33672 0.50000 0.33511 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
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