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Dy3Y5Tm

Alexandria ALEX

Alex-ID: agm003565482 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Dy3Y5Tm
Alex-ID
agm003565482
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
572.67
ų
Cell a
7.0102
Å
Cell b
9.7123
Å
Cell c
9.7123
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y5Tm
Dy
6.00 · 33.3%
Y
10.00 · 55.6%
Tm
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
0.0484
eV/atom
Corrected total energy
-100.3245
eV
Raw total energy
-100.3245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.2908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Dy5Y Dy5Tm Y5Tm

Computed at

2022-03-25 08:20:42.387566

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: agm003565482).

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 agm003565482
data_agm003565482
_cell_length_a     7.01023
_cell_length_b     9.71226
_cell_length_c     9.71226
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       572.66850
_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 0.75000 0.36015 0.00000 1.00000
  Dy2 Dy 0.75000 0.63985 0.63985 1.00000
  Dy3 Dy 0.75000 0.00000 0.36015 1.00000
  Dy4 Dy 0.25000 0.63985 0.00000 1.00000
  Dy5 Dy 0.25000 0.36015 0.36015 1.00000
  Dy6 Dy 0.25000 0.00000 0.63985 1.00000
  Y1 Y 0.00000 0.33333 0.66667 1.00000
  Y2 Y 0.50000 0.66667 0.33333 1.00000
  Y3 Y 0.00000 0.66667 0.33333 1.00000
  Y4 Y 0.50000 0.33333 0.66667 1.00000
  Y5 Y 0.75000 0.69633 0.00000 1.00000
  Y6 Y 0.75000 0.30367 0.30367 1.00000
  Y7 Y 0.75000 0.00000 0.69633 1.00000
  Y8 Y 0.25000 0.30367 0.00000 1.00000
  Y9 Y 0.25000 0.69633 0.69633 1.00000
  Y10 Y 0.25000 0.00000 0.30367 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.00000 1.00000
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