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Dy8ErTm5

Alexandria ALEX

Alex-ID: agm006113568 · Space group: I-4 (#82)

Basic Information

Formula
Dy8ErTm5
Alex-ID
agm006113568
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
447.89
ų
Cell a
8.3541
Å
Cell b
8.3540
Å
Cell c
8.3541
Å
α angle
110.99
°
β angle
106.47
°
γ angle
110.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8ErTm5
Dy
8.00 · 57.1%
Er
1.00 · 7.1%
Tm
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2665
eV/atom
Formation energy
0.2611
eV/atom
Corrected total energy
-60.0950
eV
Raw total energy
-60.0950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
21.0224
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Dy7Er2 ErTm5 Dy5Tm

Computed at

2023-08-11 02:43:32.096342

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: agm006113568).

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 agm006113568
data_agm006113568
_cell_length_a     8.35405
_cell_length_b     8.35397
_cell_length_c     8.35405
_cell_angle_alpha  110.99206
_cell_angle_beta   106.47131
_cell_angle_gamma  110.99173
_cell_volume       447.89413
_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 0.16253 0.73673 0.07926 1.00000
  Dy2 Dy 0.92074 0.08327 0.65747 1.00000
  Dy3 Dy 0.72960 0.25484 0.33547 1.00000
  Dy4 Dy 0.66453 0.39414 0.91938 1.00000
  Dy5 Dy 0.52524 0.60586 0.27040 1.00000
  Dy6 Dy 0.57420 0.91673 0.83747 1.00000
  Dy7 Dy 0.34253 0.26327 0.42580 1.00000
  Dy8 Dy 0.08062 0.74516 0.47476 1.00000
  Er1 Er 0.25000 0.50000 0.75000 1.00000
  Tm1 Tm 0.03567 0.31896 0.13343 1.00000
  Tm2 Tm 0.86658 0.90225 0.18554 1.00000
  Tm3 Tm 0.81446 0.68104 0.71671 1.00000
  Tm4 Tm 0.50000 0.00000 0.50000 1.00000
  Tm5 Tm 0.28329 0.09775 0.96433 1.00000
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