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Dy8ErTm3

Alexandria ALEX

Alex-ID: agm005961352 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy8ErTm3
Alex-ID
agm005961352
Elements
3
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
440.65
ų
Cell a
7.6118
Å
Cell b
7.6118
Å
Cell c
9.3172
Å
α angle
114.11
°
β angle
114.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8ErTm3
Dy
8.00 · 66.7%
Er
1.00 · 8.3%
Tm
3.00 · 25.0%

Energy & Stability

Energy above hull
0.7238
eV/atom
Formation energy
0.7194
eV/atom
Corrected total energy
-46.1741
eV
Raw total energy
-46.1741
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
13.1530
Total magnetisation
-0.0015
μB

Additional Information

Prototype ID

AB3C8_9_spg139

Decomposition

Dy7Er2 ErTm5 Dy5Tm

Computed at

2023-09-08 00:43:27.590037

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: agm005961352).

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 agm005961352
data_agm005961352
_cell_length_a     7.61185
_cell_length_b     7.61184
_cell_length_c     9.31723
_cell_angle_alpha  114.10953
_cell_angle_beta   114.10952
_cell_angle_gamma  90.00000
_cell_volume       440.65273
_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 0.87474 0.37529 0.25003 1.00000
  Dy2 Dy 0.37529 0.37529 0.25003 1.00000
  Dy3 Dy 0.12526 0.12526 0.74997 1.00000
  Dy4 Dy 0.62471 0.12526 0.74997 1.00000
  Dy5 Dy 0.37529 0.87474 0.25003 1.00000
  Dy6 Dy 0.87474 0.87474 0.25003 1.00000
  Dy7 Dy 0.62471 0.62471 0.74997 1.00000
  Dy8 Dy 0.12526 0.62471 0.74997 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.25000 0.75000 0.50000 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.75000 0.25000 0.50000 1.00000
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