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Dy3Er2Tm

Alexandria ALEX

Alex-ID: agm013667062 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Er2Tm
Alex-ID
agm013667062
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.72
ų
Cell a
9.2995
Å
Cell b
9.2995
Å
Cell c
9.9322
Å
α angle
57.73
°
β angle
122.27
°
γ angle
149.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Er2Tm
Dy
6.00 · 50.0%
Er
4.00 · 33.3%
Tm
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0270
eV/atom
Formation energy
0.0218
eV/atom
Corrected total energy
-54.5556
eV
Raw total energy
-54.5556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
15.8236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3072_spg12

Decomposition

Er2Tm ErTm2 Dy7Er2

Computed at

2025-04-13 20:27:05

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: agm013667062).

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 agm013667062
data_agm013667062
_cell_length_a     9.29950
_cell_length_b     9.29950
_cell_length_c     9.93220
_cell_angle_alpha  57.72876
_cell_angle_beta   122.27124
_cell_angle_gamma  149.05409
_cell_volume       367.71531
_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 0.75053 0.24947 0.12591 1.00000
  Dy2 Dy 0.91659 0.08341 0.04217 1.00000
  Dy3 Dy 0.58365 0.41635 0.20941 1.00000
  Dy4 Dy 0.24947 0.75053 0.87409 1.00000
  Dy5 Dy 0.41635 0.58365 0.79059 1.00000
  Dy6 Dy 0.08341 0.91659 0.95783 1.00000
  Er1 Er 0.74957 0.25043 0.62419 1.00000
  Er2 Er 0.25043 0.74957 0.37581 1.00000
  Er3 Er 0.08312 0.91688 0.45882 1.00000
  Er4 Er 0.91688 0.08312 0.54118 1.00000
  Tm1 Tm 0.58296 0.41704 0.70712 1.00000
  Tm2 Tm 0.41704 0.58296 0.29288 1.00000
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