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Dy5ZrIn6

Alexandria ALEX

Alex-ID: agm006115513 · Space group: C2/m (#12)

Basic Information

Formula
Dy5ZrIn6
Alex-ID
agm006115513
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
307.23
ų
Cell a
5.5304
Å
Cell b
6.8794
Å
Cell c
8.8169
Å
α angle
67.04
°
β angle
84.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5ZrIn6
In
6.00 · 50.0%
Zr
1.00 · 8.3%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0238
eV/atom
Formation energy
-0.4020
eV/atom
Corrected total energy
-53.0093
eV
Raw total energy
-53.0093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0013
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB5C6_71_spg12

Decomposition

ZrIn DyIn

Computed at

2023-09-13 13:52:14.392017

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: agm006115513).

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 agm006115513
data_agm006115513
_cell_length_a     5.53038
_cell_length_b     6.87940
_cell_length_c     8.81693
_cell_angle_alpha  67.03638
_cell_angle_beta   84.56742
_cell_angle_gamma  90.00038
_cell_volume       307.22565
_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
  In1 In 0.82457 0.59345 0.32349 1.00000
  In2 In 0.82462 0.08306 0.32349 1.00000
  In3 In 0.49999 0.75905 0.00001 1.00000
  In4 In 0.50001 0.24095 0.99999 1.00000
  In5 In 0.17538 0.91694 0.67651 1.00000
  In6 In 0.17543 0.40655 0.67651 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.68001 0.16759 0.66484 1.00000
  Dy2 Dy 0.32463 0.33217 0.33563 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.67537 0.66783 0.66437 1.00000
  Dy5 Dy 0.31999 0.83241 0.33516 1.00000
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