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Dy4ZrSc6

Alexandria ALEX

Alex-ID: agm006102439 · Space group: P4/mnc (#128)

Alexandria Database API

Basic Information

Formula
Dy4ZrSc6
Alex-ID
agm006102439
Elements
3
Sites
22
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
587.34
ų
Cell a
8.4339
Å
Cell b
8.4339
Å
Cell c
8.2571
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4ZrSc6
Dy
8.00 · 36.4%
Zr
2.00 · 9.1%
Sc
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1375
eV/atom
Formation energy
0.1303
eV/atom
Corrected total energy
-127.0391
eV
Raw total energy
-127.0391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
28.3557
Total magnetisation
2.5574
μB

Additional Information

Prototype ID

AB4C6_38_spg128

Decomposition

Dy DyZrSc6

Computed at

2023-10-08 07:26:59

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: agm006102439).

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 agm006102439
data_agm006102439
_cell_length_a     8.43393
_cell_length_b     8.43393
_cell_length_c     8.25708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       587.33616
_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 0.35107 0.14893 0.25000 1.00000
  Dy2 Dy 0.14893 0.64893 0.75000 1.00000
  Dy3 Dy 0.64893 0.85107 0.75000 1.00000
  Dy4 Dy 0.85107 0.35107 0.75000 1.00000
  Dy5 Dy 0.35107 0.14893 0.75000 1.00000
  Dy6 Dy 0.14893 0.64893 0.25000 1.00000
  Dy7 Dy 0.85107 0.35107 0.25000 1.00000
  Dy8 Dy 0.64893 0.85107 0.25000 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.35065 0.84741 0.50000 1.00000
  Sc2 Sc 0.85065 0.65259 0.00000 1.00000
  Sc3 Sc 0.65259 0.14935 0.00000 1.00000
  Sc4 Sc 0.15259 0.35065 0.50000 1.00000
  Sc5 Sc 0.00000 0.00000 0.16805 1.00000
  Sc6 Sc 0.50000 0.50000 0.33195 1.00000
  Sc7 Sc 0.34741 0.85065 0.00000 1.00000
  Sc8 Sc 0.00000 0.00000 0.83195 1.00000
  Sc9 Sc 0.14935 0.34741 0.00000 1.00000
  Sc10 Sc 0.50000 0.50000 0.66805 1.00000
  Sc11 Sc 0.84741 0.64935 0.50000 1.00000
  Sc12 Sc 0.64935 0.15259 0.50000 1.00000
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