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Dy3Y2Lu7

Alexandria ALEX

Alex-ID: agm101233147 · Space group: R-3 (#148)

Basic Information

Formula
Dy3Y2Lu7
Alex-ID
agm101233147
Elements
3
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
362.55
ų
Cell a
6.0835
Å
Cell b
6.0864
Å
Cell c
11.8379
Å
α angle
75.13
°
β angle
75.14
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y2Lu7
Dy
3.00 · 25.0%
Y
2.00 · 16.7%
Lu
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0210
eV/atom
Formation energy
0.0133
eV/atom
Corrected total energy
-58.2252
eV
Raw total energy
-58.2252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
18.2077
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B3C7_696_spg8

Decomposition

Dy5Y DyY5 DyLu5

Computed at

2025-05-17 17:12:51

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: agm101233147).

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 agm101233147
data_agm101233147
_cell_length_a     6.08345
_cell_length_b     6.08637
_cell_length_c     11.83794
_cell_angle_alpha  75.12718
_cell_angle_beta   75.13881
_cell_angle_gamma  60.00082
_cell_volume       362.55139
_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 0.00000 0.00000 1.00000
  Dy2 Dy 0.83338 0.83322 0.50005 1.00000
  Dy3 Dy 0.16662 0.16678 0.49995 1.00000
  Y1 Y 0.66669 0.66672 0.00003 1.00000
  Y2 Y 0.33331 0.33328 0.99997 1.00000
  Lu1 Lu 0.50000 0.50000 0.50000 1.00000
  Lu2 Lu 0.24869 0.58380 0.25136 1.00000
  Lu3 Lu 0.91481 0.24944 0.25135 1.00000
  Lu4 Lu 0.58324 0.91557 0.25135 1.00000
  Lu5 Lu 0.75131 0.41620 0.74864 1.00000
  Lu6 Lu 0.41676 0.08443 0.74865 1.00000
  Lu7 Lu 0.08519 0.75056 0.74865 1.00000
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