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ScRe2Pd

Alexandria ALEX

Alex-ID: agm002887682 · Space group: I-42d (#122)

Basic Information

Formula
ScRe2Pd
Alex-ID
agm002887682
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
144.62
ų
Cell a
7.6215
Å
Cell b
7.6215
Å
Cell c
5.9365
Å
α angle
50.07
°
β angle
50.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScRe2Pd
Sc
2.00 · 25.0%
Re
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1064
eV/atom
Formation energy
0.6134
eV/atom
Corrected total energy
-67.9337
eV
Raw total energy
-67.9337
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.1972
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Sc5Re24 ScPd2 ScRe2

Computed at

2016-12-20 08:30:39

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: agm002887682).

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 agm002887682
data_agm002887682
_cell_length_a     7.62147
_cell_length_b     7.62147
_cell_length_c     5.93653
_cell_angle_alpha  50.06536
_cell_angle_beta   50.06536
_cell_angle_gamma  90.00000
_cell_volume       144.62291
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Re1 Re 0.65797 0.12500 0.25000 1.00000
  Re2 Re 0.09203 0.62500 0.25000 1.00000
  Re3 Re 0.37500 0.34203 0.75000 1.00000
  Re4 Re 0.87500 0.90797 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
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