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Dy3Tm6Zr

Alexandria ALEX

Alex-ID: agm006019774 · Space group: R3 (#146)

Basic Information

Formula
Dy3Tm6Zr
Alex-ID
agm006019774
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
306.41
ų
Cell a
9.6610
Å
Cell b
9.6610
Å
Cell c
6.7440
Å
α angle
44.25
°
β angle
44.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Tm6Zr
Dy
3.00 · 30.0%
Tm
6.00 · 60.0%
Zr
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2913
eV/atom
Formation energy
0.2849
eV/atom
Corrected total energy
-46.3393
eV
Raw total energy
-46.3393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8735
Total magnetisation
1.1856
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

Dy5Tm TmZr5 DyTm5

Computed at

2023-09-23 21:12:39

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: agm006019774).

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 agm006019774
data_agm006019774
_cell_length_a     9.66104
_cell_length_b     9.66104
_cell_length_c     6.74404
_cell_angle_alpha  44.25302
_cell_angle_beta   44.25301
_cell_angle_gamma  60.00000
_cell_volume       306.41410
_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 0.37845 0.37845 0.86466 1.00000
  Dy2 Dy 0.62826 0.62826 0.11523 1.00000
  Dy3 Dy 0.11632 0.11632 0.65103 1.00000
  Tm1 Tm 0.92031 0.58959 0.25650 1.00000
  Tm2 Tm 0.23361 0.92031 0.25650 1.00000
  Tm3 Tm 0.58959 0.23361 0.25650 1.00000
  Tm4 Tm 0.07703 0.43207 0.74341 1.00000
  Tm5 Tm 0.74750 0.07703 0.74341 1.00000
  Tm6 Tm 0.43207 0.74750 0.74341 1.00000
  Zr1 Zr 0.87688 0.87688 0.36935 1.00000
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