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HEAS Data Platform · Materials Science Database

Dy6Er4Tm

Alexandria ALEX

Alex-ID: agm003663885 · Space group: I-42m (#121)

Basic Information

Formula
Dy6Er4Tm
Alex-ID
agm003663885
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
356.36
ų
Cell a
6.4873
Å
Cell b
6.4873
Å
Cell c
9.6302
Å
α angle
109.68
°
β angle
109.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Er4Tm
Dy
6.00 · 54.5%
Er
4.00 · 36.4%
Tm
1.00 · 9.1%

Energy & Stability

Energy above hull
0.3130
eV/atom
Formation energy
0.3084
eV/atom
Corrected total energy
-46.9528
eV
Raw total energy
-46.9528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4220
Total magnetisation
-0.0018
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

Er2Tm Dy7Er2 Er5Tm

Computed at

2022-04-26 12:09:14.632139

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: agm003663885).

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 agm003663885
data_agm003663885
_cell_length_a     6.48731
_cell_length_b     6.48731
_cell_length_c     9.63023
_cell_angle_alpha  109.68326
_cell_angle_beta   109.68326
_cell_angle_gamma  90.00000
_cell_volume       356.35651
_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 0.86020 0.48674 0.34694 1.00000
  Dy2 Dy 0.48674 0.86020 0.34694 1.00000
  Dy3 Dy 0.51326 0.51326 0.65306 1.00000
  Dy4 Dy 0.00000 0.50000 0.00000 1.00000
  Dy5 Dy 0.13980 0.13980 0.65306 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.04813 0.68907 0.73720 1.00000
  Er2 Er 0.95187 0.95187 0.26280 1.00000
  Er3 Er 0.68907 0.04813 0.73720 1.00000
  Er4 Er 0.31093 0.31093 0.26280 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
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