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Tb2AlCu(BRu2)2

Alexandria ALEX

Alex-ID: agm011304476 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tb2AlCu(BRu2)2
Alex-ID
agm011304476
Elements
5
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
284.64
ų
Cell a
9.4916
Å
Cell b
9.4916
Å
Cell c
3.1595
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2AlCu(BRu2)2
Tb
4.00 · 20.0%
Al
2.00 · 10.0%
Cu
2.00 · 10.0%
B
4.00 · 20.0%
Ru
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0253
eV/atom
Formation energy
-0.4592
eV/atom
Corrected total energy
-144.4403
eV
Raw total energy
-144.4403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.8996
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2E4_44_spg127

Decomposition

TbCuRu Al6CuRu5 TbRu2 Tb(BRu)2

Computed at

2025-03-25 04:31:32

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: agm011304476).

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 agm011304476
data_agm011304476
_cell_length_a     9.49164
_cell_length_b     9.49164
_cell_length_c     3.15946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.63939
_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 0.17936 0.67936 0.00000 1.00000
  Tb2 Tb 0.82064 0.32064 0.00000 1.00000
  Tb3 Tb 0.32064 0.17936 0.00000 1.00000
  Tb4 Tb 0.67936 0.82064 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  B1 B 0.62447 0.12447 0.00000 1.00000
  B2 B 0.37553 0.87553 0.00000 1.00000
  B3 B 0.87553 0.62447 0.00000 1.00000
  B4 B 0.12447 0.37553 0.00000 1.00000
  Ru1 Ru 0.72524 0.56353 0.50000 1.00000
  Ru2 Ru 0.27476 0.43647 0.50000 1.00000
  Ru3 Ru 0.77476 0.06353 0.50000 1.00000
  Ru4 Ru 0.22524 0.93647 0.50000 1.00000
  Ru5 Ru 0.56353 0.27476 0.50000 1.00000
  Ru6 Ru 0.43647 0.72524 0.50000 1.00000
  Ru7 Ru 0.06353 0.22524 0.50000 1.00000
  Ru8 Ru 0.93647 0.77476 0.50000 1.00000
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