Tb5(Tl2Pd)2

Alexandria ALEX

Alex-ID: agm013104091 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Tb5(Tl2Pd)2

Alex-ID

agm013104091

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

557.30

Å³

Cell a

3.6950

Cell b

8.1818

Cell c

18.4341

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Tb5(Tl2Pd)2

10.00 · 45.5%

8.00 · 36.4%

4.00 · 18.2%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.5794

eV/atom

Corrected total energy

-98.7714

Raw total energy

-98.7714

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

13.8761

Total magnetisation

-0.0026

μB

Additional Information

Prototype ID

A2B4C5_1_spg55

Decomposition

Tb5(Tl2Pd)2

Computed at

2024-12-06 02:00:41

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: agm013104091).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm013104091
data_agm013104091
_cell_length_a     3.69504
_cell_length_b     8.18181
_cell_length_c     18.43409
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       557.30225
_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 0.00000 0.50000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.00000 0.25778 0.21795 1.00000
  Tb4 Tb 0.00000 0.74222 0.78205 1.00000
  Tb5 Tb 0.00000 0.75778 0.28205 1.00000
  Tb6 Tb 0.00000 0.24222 0.71795 1.00000
  Tb7 Tb 0.00000 0.38529 0.41449 1.00000
  Tb8 Tb 0.00000 0.61471 0.58551 1.00000
  Tb9 Tb 0.00000 0.88529 0.08551 1.00000
  Tb10 Tb 0.00000 0.11471 0.91449 1.00000
  Tl1 Tl 0.50000 0.29170 0.56570 1.00000
  Tl2 Tl 0.50000 0.70830 0.43430 1.00000
  Tl3 Tl 0.50000 0.79170 0.93430 1.00000
  Tl4 Tl 0.50000 0.20830 0.06570 1.00000
  Tl5 Tl 0.50000 0.41779 0.85129 1.00000
  Tl6 Tl 0.50000 0.58221 0.14871 1.00000
  Tl7 Tl 0.50000 0.91779 0.64871 1.00000
  Tl8 Tl 0.50000 0.08221 0.35129 1.00000
  Pd1 Pd 0.50000 0.47281 0.30324 1.00000
  Pd2 Pd 0.50000 0.52719 0.69676 1.00000
  Pd3 Pd 0.50000 0.97281 0.19676 1.00000
  Pd4 Pd 0.50000 0.02719 0.80324 1.00000

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