Navigation

HEAS Data Platform · Materials Science Database

Tc2As2Pd

Alexandria ALEX

Alex-ID: agm002957735 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Tc2As2Pd
Alex-ID
agm002957735
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
154.85
ų
Cell a
7.1517
Å
Cell b
7.1517
Å
Cell c
3.0275
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2As2Pd
As
4.00 · 40.0%
Tc
4.00 · 40.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2522
eV/atom
Formation energy
0.0002
eV/atom
Corrected total energy
-70.4459
eV
Raw total energy
-70.4459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

Tc2As3 AsPd3 Tc

Computed at

2017-07-18 10:57:33

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: agm002957735).

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 agm002957735
data_agm002957735
_cell_length_a     7.15170
_cell_length_b     7.15170
_cell_length_c     3.02746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.84506
_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
  As1 As 0.15454 0.65454 0.50000 1.00000
  As2 As 0.65454 0.84546 0.50000 1.00000
  As3 As 0.84546 0.34546 0.50000 1.00000
  As4 As 0.34546 0.15454 0.50000 1.00000
  Tc1 Tc 0.35816 0.85816 0.00000 1.00000
  Tc2 Tc 0.85816 0.64184 0.00000 1.00000
  Tc3 Tc 0.64184 0.14184 0.00000 1.00000
  Tc4 Tc 0.14184 0.35816 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.00000 1.00000
Get direct link