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Tb3Al6Pt5

Alexandria ALEX

Alex-ID: agm017471836 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Tb3Al6Pt5
Alex-ID
agm017471836
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
510.69
ų
Cell a
4.2626
Å
Cell b
9.4026
Å
Cell c
12.7420
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Al6Pt5
Tb
6.00 · 21.4%
Al
12.00 · 42.9%
Pt
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0970
eV/atom
Corrected total energy
-164.3357
eV
Raw total energy
-164.3357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1866
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_24_spg59

Decomposition

Tb3Al6Pt5

Computed at

2024-11-14 01:37:57.682315

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: agm017471836).

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 agm017471836
data_agm017471836
_cell_length_a     4.26260
_cell_length_b     9.40261
_cell_length_c     12.74203
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       510.69450
_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 0.24889 0.20025 1.00000
  Tb2 Tb 0.50000 0.75111 0.70025 1.00000
  Tb3 Tb 0.50000 0.75111 0.29975 1.00000
  Tb4 Tb 0.00000 0.26171 0.50000 1.00000
  Tb5 Tb 0.50000 0.73829 0.00000 1.00000
  Tb6 Tb 0.00000 0.24889 0.79975 1.00000
  Al1 Al 0.00000 0.98026 0.34557 1.00000
  Al2 Al 0.50000 0.01974 0.15443 1.00000
  Al3 Al 0.50000 0.41332 0.31910 1.00000
  Al4 Al 0.50000 0.58210 0.50000 1.00000
  Al5 Al 0.00000 0.41790 0.00000 1.00000
  Al6 Al 0.00000 0.58668 0.18090 1.00000
  Al7 Al 0.00000 0.58668 0.81910 1.00000
  Al8 Al 0.50000 0.95690 0.50000 1.00000
  Al9 Al 0.00000 0.98026 0.65443 1.00000
  Al10 Al 0.50000 0.41332 0.68090 1.00000
  Al11 Al 0.00000 0.04310 0.00000 1.00000
  Al12 Al 0.50000 0.01974 0.84557 1.00000
  Pt1 Pt 0.00000 0.53722 0.38281 1.00000
  Pt2 Pt 0.00000 0.86726 0.15385 1.00000
  Pt3 Pt 0.00000 0.79930 0.50000 1.00000
  Pt4 Pt 0.50000 0.46278 0.11719 1.00000
  Pt5 Pt 0.50000 0.20070 0.00000 1.00000
  Pt6 Pt 0.00000 0.53722 0.61719 1.00000
  Pt7 Pt 0.50000 0.46278 0.88281 1.00000
  Pt8 Pt 0.00000 0.86726 0.84615 1.00000
  Pt9 Pt 0.50000 0.13274 0.34615 1.00000
  Pt10 Pt 0.50000 0.13274 0.65385 1.00000
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