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Dy3(ZrFe)2

Alexandria ALEX

Alex-ID: agm011237148 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy3(ZrFe)2
Alex-ID
agm011237148
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.68
ų
Cell a
14.2635
Å
Cell b
14.2635
Å
Cell c
14.2635
Å
α angle
166.56
°
β angle
166.56
°
γ angle
19.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(ZrFe)2
Dy
3.00 · 42.9%
Zr
2.00 · 28.6%
Fe
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2721
eV/atom
Formation energy
0.1478
eV/atom
Corrected total energy
-46.7983
eV
Raw total energy
-46.7983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
12.5484
Total magnetisation
3.6330
μB

Additional Information

Prototype ID

A2B2C3_51_spg65

Decomposition

Zr3Fe ZrFe2 Dy

Computed at

2024-06-04 03:22:56.734571

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: agm011237148).

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 agm011237148
data_agm011237148
_cell_length_a     14.26346
_cell_length_b     14.26346
_cell_length_c     14.26346
_cell_angle_alpha  166.56323
_cell_angle_beta   166.56323
_cell_angle_gamma  19.04653
_cell_volume       156.67564
_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 0.12139 0.12139 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.87861 0.87861 0.00000 1.00000
  Zr1 Zr 0.28610 0.28610 0.00000 1.00000
  Zr2 Zr 0.71390 0.71390 0.00000 1.00000
  Fe1 Fe 0.43817 0.43817 0.00000 1.00000
  Fe2 Fe 0.56183 0.56183 0.00000 1.00000
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