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AcTbAu

Alexandria ALEX

Alex-ID: agm003608652 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
AcTbAu
Alex-ID
agm003608652
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
190.44
ų
Cell a
5.0168
Å
Cell b
5.0168
Å
Cell c
7.5666
Å
α angle
89.99
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTbAu
Ac
2.00 · 33.3%
Tb
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-0.5769
eV/atom
Corrected total energy
-27.4975
eV
Raw total energy
-27.4975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.6903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Tb2Au Ac7Au3 TbAu

Computed at

2022-03-10 05:32:19.013985

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: agm003608652).

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 agm003608652
data_agm003608652
_cell_length_a     5.01680
_cell_length_b     5.01684
_cell_length_c     7.56664
_cell_angle_alpha  89.99310
_cell_angle_beta   89.99368
_cell_angle_gamma  89.99956
_cell_volume       190.44061
_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
  Ac1 Ac 0.81340 0.86623 0.54056 1.00000
  Ac2 Ac 0.31339 0.36625 0.29867 1.00000
  Tb1 Tb 0.81369 0.36657 0.91959 1.00000
  Tb2 Tb 0.31365 0.86660 0.91960 1.00000
  Au1 Au 0.81362 0.86652 0.13081 1.00000
  Au2 Au 0.31376 0.36666 0.70839 1.00000
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