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Dy6ErTm2

Alexandria ALEX

Alex-ID: agm003482964 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Dy6ErTm2
Alex-ID
agm003482964
Elements
3
Sites
18
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
554.10
ų
Cell a
4.9832
Å
Cell b
10.5449
Å
Cell c
10.5449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6ErTm2
Dy
12.00 · 66.7%
Er
2.00 · 11.1%
Tm
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
0.0222
eV/atom
Corrected total energy
-81.8565
eV
Raw total energy
-81.8565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.4451
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C6_659_spg136

Decomposition

Dy7Er2 ErTm5 Dy5Tm

Computed at

2022-02-24 12:08:16.817413

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: agm003482964).

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 agm003482964
data_agm003482964
_cell_length_a     4.98316
_cell_length_b     10.54491
_cell_length_c     10.54491
_cell_angle_alpha  89.99977
_cell_angle_beta   90.00437
_cell_angle_gamma  89.99984
_cell_volume       554.10299
_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 0.99997 0.99965 0.16723 1.00000
  Dy2 Dy 0.99983 0.66727 0.49961 1.00000
  Dy3 Dy 0.99990 0.66618 0.83373 1.00000
  Dy4 Dy 0.50010 0.16618 0.66627 1.00000
  Dy5 Dy 0.50017 0.16726 0.00039 1.00000
  Dy6 Dy 0.50003 0.49965 0.33277 1.00000
  Dy7 Dy 0.00003 0.00035 0.83277 1.00000
  Dy8 Dy 0.00017 0.33273 0.50039 1.00000
  Dy9 Dy 0.00010 0.33382 0.16627 1.00000
  Dy10 Dy 0.49990 0.83382 0.33373 1.00000
  Dy11 Dy 0.49983 0.83274 0.99961 1.00000
  Dy12 Dy 0.49997 0.50035 0.66723 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.00015 0.33333 0.83337 1.00000
  Tm2 Tm 0.49985 0.83333 0.66663 1.00000
  Tm3 Tm 0.50015 0.16667 0.33337 1.00000
  Tm4 Tm 0.99985 0.66667 0.16663 1.00000
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