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Dy3Y7Zr

Alexandria ALEX

Alex-ID: agm005984331 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Dy3Y7Zr
Alex-ID
agm005984331
Elements
3
Sites
22
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
697.93
ų
Cell a
9.7466
Å
Cell b
9.7466
Å
Cell c
13.1137
Å
α angle
100.86
°
β angle
100.86
°
γ angle
138.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y7Zr
Dy
6.00 · 27.3%
Y
14.00 · 63.6%
Zr
2.00 · 9.1%

Energy & Stability

Energy above hull
0.1649
eV/atom
Formation energy
0.1611
eV/atom
Corrected total energy
-131.6562
eV
Raw total energy
-131.6562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
33.4666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_224_spg12

Decomposition

Dy5Y DyY5 Zr

Computed at

2023-08-13 00:57:34.973507

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: agm005984331).

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 agm005984331
data_agm005984331
_cell_length_a     9.74659
_cell_length_b     9.74659
_cell_length_c     13.11369
_cell_angle_alpha  100.86369
_cell_angle_beta   100.86368
_cell_angle_gamma  138.55136
_cell_volume       697.93120
_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 0.00067 0.49904 0.75051 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.50096 0.99933 0.24949 1.00000
  Dy5 Dy 0.49904 0.00067 0.75051 1.00000
  Dy6 Dy 0.99933 0.50096 0.24949 1.00000
  Y1 Y 0.08871 0.91717 0.25061 1.00000
  Y2 Y 0.08283 0.91129 0.74939 1.00000
  Y3 Y 0.12565 0.44308 0.52999 1.00000
  Y4 Y 0.12400 0.44129 0.02906 1.00000
  Y5 Y 0.55871 0.87600 0.97094 1.00000
  Y6 Y 0.55692 0.87435 0.47001 1.00000
  Y7 Y 0.49722 0.49722 0.75030 1.00000
  Y8 Y 0.50278 0.50278 0.24970 1.00000
  Y9 Y 0.44129 0.12400 0.02906 1.00000
  Y10 Y 0.44308 0.12565 0.52999 1.00000
  Y11 Y 0.87600 0.55871 0.97094 1.00000
  Y12 Y 0.87435 0.55692 0.47001 1.00000
  Y13 Y 0.91717 0.08871 0.25061 1.00000
  Y14 Y 0.91129 0.08283 0.74939 1.00000
  Zr1 Zr 0.50000 0.50000 0.00000 1.00000
  Zr2 Zr 0.50000 0.50000 0.50000 1.00000
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