Navigation

HEAS Data Platform · Materials Science Database

Tm5Al11Pd6

Alexandria ALEX

Alex-ID: agm008608970 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Tm5Al11Pd6
Alex-ID
agm008608970
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
408.05
ų
Cell a
9.8286
Å
Cell b
9.8286
Å
Cell c
4.2240
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Al11Pd6
Tm
5.00 · 22.7%
Al
11.00 · 50.0%
Pd
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-0.7716
eV/atom
Corrected total energy
-111.6906
eV
Raw total energy
-111.6906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
7.4919
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

TmAl3Pd2 TmAl2Pd

Computed at

2024-04-21 06:05:16.842603

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: agm008608970).

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 agm008608970
data_agm008608970
_cell_length_a     9.82859
_cell_length_b     9.82859
_cell_length_c     4.22404
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.89794
_cell_volume       408.04641
_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
  Tm1 Tm 0.03162 0.68698 0.00000 1.00000
  Tm2 Tm 0.31302 0.96838 0.00000 1.00000
  Tm3 Tm 0.68698 0.03162 0.00000 1.00000
  Tm4 Tm 0.96838 0.31302 0.00000 1.00000
  Tm5 Tm 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.28295 0.28295 0.00000 1.00000
  Al2 Al 0.71705 0.71705 0.00000 1.00000
  Al3 Al 0.71667 0.28333 0.50000 1.00000
  Al4 Al 0.85123 0.54580 0.50000 1.00000
  Al5 Al 0.15871 0.15871 0.50000 1.00000
  Al6 Al 0.84129 0.84129 0.50000 1.00000
  Al7 Al 0.14877 0.45420 0.50000 1.00000
  Al8 Al 0.28333 0.71667 0.50000 1.00000
  Al9 Al 0.54580 0.85123 0.50000 1.00000
  Al10 Al 0.00000 0.00000 0.00000 1.00000
  Al11 Al 0.45420 0.14877 0.50000 1.00000
  Pd1 Pd 0.89803 0.10197 0.50000 1.00000
  Pd2 Pd 0.53314 0.27284 0.00000 1.00000
  Pd3 Pd 0.46686 0.72716 0.00000 1.00000
  Pd4 Pd 0.10197 0.89803 0.50000 1.00000
  Pd5 Pd 0.72716 0.46686 0.00000 1.00000
  Pd6 Pd 0.27284 0.53314 0.00000 1.00000
Get direct link