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Tb2Al5Pt4

Alexandria ALEX

Alex-ID: agm005666069 · Space group: Fmmm (#69)

Basic Information

Formula
Tb2Al5Pt4
Alex-ID
agm005666069
Elements
3
Sites
11
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
204.00
ų
Cell a
5.4208
Å
Cell b
5.3910
Å
Cell c
8.5184
Å
α angle
80.79
°
β angle
71.45
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Al5Pt4
Tb
2.00 · 18.2%
Al
5.00 · 45.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-1.0036
eV/atom
Corrected total energy
-63.3844
eV
Raw total energy
-63.3844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_154_spg69

Decomposition

Tb3Al6Pt5 TbAl5Pt3 Tb2Al3Pt4

Computed at

2023-06-21 09:46:45.906773

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: agm005666069).

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 agm005666069
data_agm005666069
_cell_length_a     5.42082
_cell_length_b     5.39101
_cell_length_c     8.51837
_cell_angle_alpha  80.79473
_cell_angle_beta   71.44684
_cell_angle_gamma  59.81691
_cell_volume       204.00456
_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 0.87220 0.00000 0.25560 1.00000
  Tb2 Tb 0.12780 1.00000 0.74440 1.00000
  Al1 Al 0.50000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  Al3 Al 0.50000 0.50000 0.00000 1.00000
  Al4 Al 0.25000 0.50000 0.50000 1.00000
  Al5 Al 0.75000 0.50000 0.50000 1.00000
  Pt1 Pt 0.47138 0.31755 0.73968 1.00000
  Pt2 Pt 0.52862 0.68245 0.26032 1.00000
  Pt3 Pt 0.21107 0.31755 0.26032 1.00000
  Pt4 Pt 0.78893 0.68245 0.73968 1.00000
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