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Dy4Sc12Re

Alexandria ALEX

Alex-ID: agm099650002 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Dy4Sc12Re
Alex-ID
agm099650002
Elements
3
Sites
17
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
447.69
ų
Cell a
9.4756
Å
Cell b
9.4756
Å
Cell c
4.9860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Sc12Re
Dy
4.00 · 23.5%
Sc
12.00 · 70.6%
Re
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1025
eV/atom
Formation energy
0.0719
eV/atom
Corrected total energy
-105.6198
eV
Raw total energy
-105.6198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.4544
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

AB4C12_333_spg123

Decomposition

ScRe2 Dy Sc

Computed at

2025-04-22 12:33:23

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: agm099650002).

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 agm099650002
data_agm099650002
_cell_length_a     9.47563
_cell_length_b     9.47563
_cell_length_c     4.98605
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.68534
_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
  Dy1 Dy 0.25342 0.25342 0.00000 1.00000
  Dy2 Dy 0.74658 0.25342 0.00000 1.00000
  Dy3 Dy 0.25342 0.74658 0.00000 1.00000
  Dy4 Dy 0.74658 0.74658 0.00000 1.00000
  Sc1 Sc 0.50000 0.22655 0.50000 1.00000
  Sc2 Sc 0.00000 0.24157 0.50000 1.00000
  Sc3 Sc 0.50000 0.77345 0.50000 1.00000
  Sc4 Sc 0.00000 0.75843 0.50000 1.00000
  Sc5 Sc 0.22655 0.50000 0.50000 1.00000
  Sc6 Sc 0.77345 0.50000 0.50000 1.00000
  Sc7 Sc 0.24157 0.00000 0.50000 1.00000
  Sc8 Sc 0.75843 0.00000 0.50000 1.00000
  Sc9 Sc 0.50000 0.50000 0.00000 1.00000
  Sc10 Sc 0.00000 0.50000 0.00000 1.00000
  Sc11 Sc 0.50000 0.00000 0.00000 1.00000
  Sc12 Sc 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
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