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Sc3TcPd2

Alexandria ALEX

Alex-ID: agm014560484 · Space group: Cmmm (#65)

Basic Information

Formula
Sc3TcPd2
Alex-ID
agm014560484
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
211.53
ų
Cell a
7.3381
Å
Cell b
7.3381
Å
Cell c
6.5294
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3TcPd2
Sc
6.00 · 50.0%
Tc
2.00 · 16.7%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7220
eV/atom
Corrected total energy
-88.1570
eV
Raw total energy
-88.1570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0595
eV
DOS at Fermi level
5.2113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

Sc3TcPd2

Computed at

2025-04-15 09:09:12

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: agm014560484).

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 agm014560484
data_agm014560484
_cell_length_a     7.33810
_cell_length_b     7.33810
_cell_length_c     6.52938
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.01212
_cell_volume       211.53401
_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 0.83077 0.16923 0.76033 1.00000
  Sc2 Sc 0.50000 0.50000 0.24236 1.00000
  Sc3 Sc 0.16923 0.83077 0.23967 1.00000
  Sc4 Sc 0.83077 0.16923 0.23967 1.00000
  Sc5 Sc 0.16923 0.83077 0.76033 1.00000
  Sc6 Sc 0.50000 0.50000 0.75764 1.00000
  Tc1 Tc 0.33550 0.66450 0.00000 1.00000
  Tc2 Tc 0.66450 0.33550 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.33518 0.66482 0.50000 1.00000
  Pd4 Pd 0.66482 0.33518 0.50000 1.00000
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