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Tb8ScAu4

Alexandria ALEX

Alex-ID: agm097844271 · Space group: Pm (#6)

Basic Information

Formula
Tb8ScAu4
Alex-ID
agm097844271
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
351.07
ų
Cell a
3.6905
Å
Cell b
10.0743
Å
Cell c
10.6656
Å
α angle
62.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8ScAu4
Tb
8.00 · 61.5%
Sc
1.00 · 7.7%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0821
eV/atom
Formation energy
-0.4966
eV/atom
Corrected total energy
-62.9556
eV
Raw total energy
-62.9556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.7515
Total magnetisation
-0.2165
μB

Additional Information

Prototype ID

AB4C8_1607_spg8

Decomposition

Sc2Au Tb2Au Tb

Computed at

2025-06-18 16:28:07

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: agm097844271).

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 agm097844271
data_agm097844271
_cell_length_a     3.69049
_cell_length_b     10.07434
_cell_length_c     10.66557
_cell_angle_alpha  62.29219
_cell_angle_beta   89.99834
_cell_angle_gamma  90.00000
_cell_volume       351.06699
_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 0.50009 0.94702 0.36479 1.00000
  Tb2 Tb 0.49992 0.62490 0.01048 1.00000
  Tb3 Tb 0.00002 0.68953 0.68503 1.00000
  Tb4 Tb 0.99999 0.30681 0.70308 1.00000
  Tb5 Tb 0.00008 0.72010 0.25663 1.00000
  Tb6 Tb 0.50008 0.37735 0.37102 1.00000
  Tb7 Tb 0.99994 0.27762 0.12107 1.00000
  Tb8 Tb 0.50000 0.99954 0.69698 1.00000
  Sc1 Sc 0.49990 0.05292 0.01439 1.00000
  Au1 Au 0.99991 0.89230 0.93382 1.00000
  Au2 Au 0.49995 0.41229 0.86411 1.00000
  Au3 Au 0.50006 0.58078 0.52197 1.00000
  Au4 Au 0.00007 0.11884 0.45663 1.00000
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