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Dy3(YTm2)4

Alexandria ALEX

Alex-ID: agm005705622 · Space group: R-3m (#166)

Basic Information

Formula
Dy3(YTm2)4
Alex-ID
agm005705622
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
475.34
ų
Cell a
6.8622
Å
Cell b
6.8622
Å
Cell c
12.3109
Å
α angle
73.82
°
β angle
73.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(YTm2)4
Dy
3.00 · 20.0%
Y
4.00 · 26.7%
Tm
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
0.1351
eV/atom
Corrected total energy
-73.4092
eV
Raw total energy
-73.4092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.8343
Total magnetisation
0.0074
μB

Additional Information

Prototype ID

A3B4C8_75_spg166

Decomposition

Dy5Tm Y5Tm DyTm5

Computed at

2023-06-29 19:29:36.068777

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: agm005705622).

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 agm005705622
data_agm005705622
_cell_length_a     6.86219
_cell_length_b     6.86219
_cell_length_c     12.31091
_cell_angle_alpha  73.81706
_cell_angle_beta   73.81706
_cell_angle_gamma  59.99999
_cell_volume       475.33996
_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 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.33619 0.33619 0.99141 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Y4 Y 0.66381 0.66381 0.00859 1.00000
  Tm1 Tm 0.24452 0.24452 0.26645 1.00000
  Tm2 Tm 0.24771 0.75052 0.25124 1.00000
  Tm3 Tm 0.75052 0.75052 0.25124 1.00000
  Tm4 Tm 0.75052 0.24771 0.25124 1.00000
  Tm5 Tm 0.75548 0.75548 0.73355 1.00000
  Tm6 Tm 0.75229 0.24948 0.74876 1.00000
  Tm7 Tm 0.24948 0.24948 0.74876 1.00000
  Tm8 Tm 0.24948 0.75229 0.74876 1.00000
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