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Dy4Tm5Zr

Alexandria ALEX

Alex-ID: agm003661116 · Space group: I4mm (#107)

Basic Information

Formula
Dy4Tm5Zr
Alex-ID
agm003661116
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
311.35
ų
Cell a
5.7851
Å
Cell b
7.8858
Å
Cell c
7.8858
Å
α angle
82.27
°
β angle
68.48
°
γ angle
68.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Tm5Zr
Dy
4.00 · 40.0%
Tm
5.00 · 50.0%
Zr
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2553
eV/atom
Formation energy
0.2497
eV/atom
Corrected total energy
-46.8236
eV
Raw total energy
-46.8236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2741
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Dy5Tm TmZr5 DyTm5

Computed at

2022-04-08 10:02:06.725232

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: agm003661116).

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 agm003661116
data_agm003661116
_cell_length_a     5.78511
_cell_length_b     7.88581
_cell_length_c     7.88581
_cell_angle_alpha  82.26763
_cell_angle_beta   68.48128
_cell_angle_gamma  68.48128
_cell_volume       311.34962
_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 0.43908 0.32109 0.67899 1.00000
  Dy2 Dy 0.76017 0.67899 0.67891 1.00000
  Dy3 Dy 0.11807 0.32101 0.32109 1.00000
  Dy4 Dy 0.43916 0.67891 0.32101 1.00000
  Tm1 Tm 0.78214 0.36979 0.99994 1.00000
  Tm2 Tm 0.15194 0.99994 0.63021 1.00000
  Tm3 Tm 0.78208 0.00006 0.36979 1.00000
  Tm4 Tm 0.15187 0.63021 0.00006 1.00000
  Tm5 Tm 0.67578 0.00000 0.00000 1.00000
  Zr1 Zr 0.20999 1.00000 1.00000 1.00000
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