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Dy5ZrIn3

Alexandria ALEX

Alex-ID: agm003568035 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
Dy5ZrIn3
Alex-ID
agm003568035
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
491.01
ų
Cell a
6.6114
Å
Cell b
9.2602
Å
Cell c
9.2607
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5ZrIn3
Dy
10.00 · 55.6%
Zr
2.00 · 11.1%
In
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-0.2922
eV/atom
Corrected total energy
-85.0103
eV
Raw total energy
-85.0103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
17.0397
Total magnetisation
3.7143
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Dy4ZrIn3 Dy2In Zr

Computed at

2022-03-25 09:47:50.744980

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: agm003568035).

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 agm003568035
data_agm003568035
_cell_length_a     6.61138
_cell_length_b     9.26021
_cell_length_c     9.26069
_cell_angle_alpha  119.99829
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       491.01383
_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 0.00000 0.66668 0.33335 1.00000
  Dy2 Dy 0.50000 0.33332 0.66665 1.00000
  Dy3 Dy 0.00000 0.33332 0.66665 1.00000
  Dy4 Dy 0.50000 0.66668 0.33335 1.00000
  Dy5 Dy 0.75000 0.68228 0.68227 1.00000
  Dy6 Dy 0.75000 0.00000 0.31773 1.00000
  Dy7 Dy 0.75000 0.31770 1.00000 1.00000
  Dy8 Dy 0.25000 0.31772 0.31773 1.00000
  Dy9 Dy 0.25000 1.00000 0.68227 1.00000
  Dy10 Dy 0.25000 0.68230 0.00000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.50000 0.00000 0.00000 1.00000
  In1 In 0.75000 0.34229 0.34229 1.00000
  In2 In 0.75000 0.00000 0.65771 1.00000
  In3 In 0.75000 0.65776 0.00000 1.00000
  In4 In 0.25000 0.65771 0.65771 1.00000
  In5 In 0.25000 1.00000 0.34229 1.00000
  In6 In 0.25000 0.34224 1.00000 1.00000
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