Navigation

HEAS Data Platform · Materials Science Database

Sc6TcNi2Pd3

Alexandria ALEX

Alex-ID: agm034227740 · Space group: P2/m (#10)

Basic Information

Formula
Sc6TcNi2Pd3
Alex-ID
agm034227740
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
207.07
ų
Cell a
7.3055
Å
Cell b
3.2907
Å
Cell c
9.1704
Å
α angle
90.00
°
β angle
110.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc6TcNi2Pd3
Sc
6.00 · 50.0%
Tc
1.00 · 8.3%
Ni
2.00 · 16.7%
Pd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.6739
eV/atom
Corrected total energy
-83.5884
eV
Raw total energy
-83.5884
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_182_spg12

Decomposition

Sc6TcPd5 Sc3TcPd2 ScNi

Computed at

2025-01-03 10:45:07

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: agm034227740).

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 agm034227740
data_agm034227740
_cell_length_a     7.30550
_cell_length_b     3.29068
_cell_length_c     9.17043
_cell_angle_alpha  90.00000
_cell_angle_beta   110.06839
_cell_angle_gamma  90.00000
_cell_volume       207.07272
_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
  Sc1 Sc 0.67405 0.00000 0.91389 1.00000
  Sc2 Sc 0.33967 0.00000 0.57873 1.00000
  Sc3 Sc 0.32595 0.00000 0.08611 1.00000
  Sc4 Sc 0.00990 0.00000 0.24480 1.00000
  Sc5 Sc 0.99010 0.00000 0.75520 1.00000
  Sc6 Sc 0.66033 0.00000 0.42127 1.00000
  Tc1 Tc 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.65583 0.50000 0.66277 1.00000
  Ni2 Ni 0.34417 0.50000 0.33723 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.67007 0.50000 0.16923 1.00000
  Pd3 Pd 0.32993 0.50000 0.83077 1.00000
Get direct link