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Dy2ErTm6

Alexandria ALEX

Alex-ID: agm075715082 · Space group: C2/m (#12)

Basic Information

Formula
Dy2ErTm6
Alex-ID
agm075715082
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.27
ų
Cell a
9.3416
Å
Cell b
9.3416
Å
Cell c
8.6527
Å
α angle
76.55
°
β angle
103.45
°
γ angle
158.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2ErTm6
Dy
2.00 · 22.2%
Er
1.00 · 11.1%
Tm
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.0006
eV/atom
Corrected total energy
-40.6048
eV
Raw total energy
-40.6048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_60_spg2

Decomposition

ErTm5 Dy5Tm DyTm5

Computed at

2025-03-18 11:23:29

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: agm075715082).

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 agm075715082
data_agm075715082
_cell_length_a     9.34157
_cell_length_b     9.34157
_cell_length_c     8.65275
_cell_angle_alpha  76.54823
_cell_angle_beta   103.45177
_cell_angle_gamma  158.21325
_cell_volume       272.27338
_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 0.25891 0.74109 0.33297 1.00000
  Dy2 Dy 0.74109 0.25891 0.66703 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.92649 0.07351 0.33437 1.00000
  Tm2 Tm 0.07351 0.92649 0.66563 1.00000
  Tm3 Tm 0.40802 0.59198 0.66572 1.00000
  Tm4 Tm 0.59198 0.40802 0.33428 1.00000
  Tm5 Tm 0.33396 0.66604 0.00182 1.00000
  Tm6 Tm 0.66604 0.33396 0.99818 1.00000
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