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AlTcPd3

Alexandria ALEX

Alex-ID: agm002393377 · Space group: Pm-3m (#221)

Basic Information

Formula
AlTcPd3
Alex-ID
agm002393377
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
89.00
ų
Cell a
4.4647
Å
Cell b
4.4647
Å
Cell c
4.4647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTcPd3
Tc
1.00 · 20.0%
Pd
3.00 · 60.0%
Al
1.00 · 20.0%

Energy & Stability

Energy above hull
1.3189
eV/atom
Formation energy
0.7952
eV/atom
Corrected total energy
-25.7142
eV
Raw total energy
-25.7142
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8179
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

Al3Pd7 AlPd5 Tc3Pd

Computed at

2015-12-17 19:45:57

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: agm002393377).

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 agm002393377
data_agm002393377
_cell_length_a     4.46469
_cell_length_b     4.46469
_cell_length_c     4.46469
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       88.99687
_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
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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