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DyZr5In6

Alexandria ALEX

Alex-ID: agm006115510 · Space group: Immm (#71)

Basic Information

Formula
DyZr5In6
Alex-ID
agm006115510
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
273.32
ų
Cell a
4.5390
Å
Cell b
8.8809
Å
Cell c
8.4167
Å
α angle
121.84
°
β angle
105.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyZr5In6
In
6.00 · 50.0%
Zr
5.00 · 41.7%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-0.3028
eV/atom
Corrected total energy
-67.5954
eV
Raw total energy
-67.5954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5500
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

ZrIn DyIn

Computed at

2023-09-13 07:26:35.854911

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: agm006115510).

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 agm006115510
data_agm006115510
_cell_length_a     4.53903
_cell_length_b     8.88090
_cell_length_c     8.41670
_cell_angle_alpha  121.84161
_cell_angle_beta   105.64270
_cell_angle_gamma  90.00075
_cell_volume       273.31925
_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 0.83192 0.58015 0.66384 1.00000
  In2 In 0.83192 0.08370 0.66384 1.00000
  In3 In 0.50000 0.74652 1.00000 1.00000
  In4 In 0.50000 0.25348 0.00000 1.00000
  In5 In 0.16808 0.91630 0.33616 1.00000
  In6 In 0.16808 0.41985 0.33616 1.00000
  Zr1 Zr 0.67117 0.17117 0.34234 1.00000
  Zr2 Zr 0.33370 0.33370 0.66740 1.00000
  Zr3 Zr 0.00000 0.50000 0.00000 1.00000
  Zr4 Zr 0.66630 0.66630 0.33260 1.00000
  Zr5 Zr 0.32883 0.82883 0.65766 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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