Navigation

HEAS Data Platform · Materials Science Database

Tb3Al5Ag6

Alexandria ALEX

Alex-ID: agm017408577 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Tb3Al5Ag6
Alex-ID
agm017408577
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
561.55
ų
Cell a
4.4802
Å
Cell b
9.4228
Å
Cell c
13.3016
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Al5Ag6
Tb
6.00 · 21.4%
Al
10.00 · 35.7%
Ag
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0199
eV/atom
Formation energy
-0.3310
eV/atom
Corrected total energy
-108.7322
eV
Raw total energy
-108.7322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
17.8746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_6_spg59

Decomposition

Tb3Al5Ag6

Computed at

2025-02-04 06:53:40

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: agm017408577).

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 agm017408577
data_agm017408577
_cell_length_a     4.48022
_cell_length_b     9.42283
_cell_length_c     13.30164
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       561.54726
_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 0.50000 0.25415 0.19779 1.00000
  Tb2 Tb 0.00000 0.74585 0.69779 1.00000
  Tb3 Tb 0.00000 0.74585 0.30221 1.00000
  Tb4 Tb 0.50000 0.26466 0.50000 1.00000
  Tb5 Tb 0.00000 0.73534 0.00000 1.00000
  Tb6 Tb 0.50000 0.25415 0.80221 1.00000
  Al1 Al 0.50000 0.96707 0.38137 1.00000
  Al2 Al 0.50000 0.62524 0.15961 1.00000
  Al3 Al 0.50000 0.72458 0.50000 1.00000
  Al4 Al 0.00000 0.03293 0.11863 1.00000
  Al5 Al 0.00000 0.27542 0.00000 1.00000
  Al6 Al 0.50000 0.96707 0.61863 1.00000
  Al7 Al 0.00000 0.03293 0.88137 1.00000
  Al8 Al 0.50000 0.62524 0.84039 1.00000
  Al9 Al 0.00000 0.37476 0.34039 1.00000
  Al10 Al 0.00000 0.37476 0.65961 1.00000
  Ag1 Ag 0.50000 0.52115 0.35100 1.00000
  Ag2 Ag 0.00000 0.47885 0.14900 1.00000
  Ag3 Ag 0.00000 0.09796 0.32397 1.00000
  Ag4 Ag 0.00000 0.92209 0.50000 1.00000
  Ag5 Ag 0.50000 0.07791 0.00000 1.00000
  Ag6 Ag 0.50000 0.90204 0.17603 1.00000
  Ag7 Ag 0.50000 0.90204 0.82397 1.00000
  Ag8 Ag 0.00000 0.54678 0.50000 1.00000
  Ag9 Ag 0.50000 0.52115 0.64900 1.00000
  Ag10 Ag 0.00000 0.09796 0.67603 1.00000
  Ag11 Ag 0.50000 0.45322 0.00000 1.00000
  Ag12 Ag 0.00000 0.47885 0.85100 1.00000
Get direct link