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DyZrSb

Alexandria ALEX

Alex-ID: agm003201945 · Space group: I4/mmm (#139)

Basic Information

Formula
DyZrSb
Alex-ID
agm003201945
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
152.08
ų
Cell a
8.8517
Å
Cell b
8.8517
Å
Cell c
8.8517
Å
α angle
152.05
°
β angle
152.05
°
γ angle
39.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZrSb
Dy
2.00 · 33.3%
Zr
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
-0.8018
eV/atom
Corrected total energy
-39.3596
eV
Raw total energy
-39.3596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
6.6197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

DyZrSb

Computed at

2021-12-03 06:09:17.026787

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: agm003201945).

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 agm003201945
data_agm003201945
_cell_length_a     8.85174
_cell_length_b     8.85174
_cell_length_c     8.85174
_cell_angle_alpha  152.04848
_cell_angle_beta   152.04848
_cell_angle_gamma  39.94251
_cell_volume       152.08473
_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 0.67655 0.67655 0.00000 1.00000
  Dy2 Dy 0.32345 0.32345 0.00000 1.00000
  Zr1 Zr 0.50000 0.00000 0.50000 1.00000
  Zr2 Zr 0.00000 0.50000 0.50000 1.00000
  Sb1 Sb 0.13352 0.13352 0.00000 1.00000
  Sb2 Sb 0.86648 0.86648 0.00000 1.00000
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