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Dy2Ho6Er

Alexandria ALEX

Alex-ID: agm024872041 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Ho6Er
Alex-ID
agm024872041
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
277.75
ų
Cell a
9.4100
Å
Cell b
9.4100
Å
Cell c
9.4245
Å
α angle
64.59
°
β angle
115.41
°
γ angle
158.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho6Er
Dy
2.00 · 22.2%
Ho
6.00 · 66.7%
Er
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.0007
eV/atom
Corrected total energy
-41.2481
eV
Raw total energy
-41.2481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_306_spg2

Decomposition

Dy2Ho5Er2 Dy2Ho7

Computed at

2024-12-08 07:25:00

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: agm024872041).

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 agm024872041
data_agm024872041
_cell_length_a     9.40999
_cell_length_b     9.40999
_cell_length_c     9.42452
_cell_angle_alpha  64.59408
_cell_angle_beta   115.40592
_cell_angle_gamma  158.28461
_cell_volume       277.74917
_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 0.85191 0.14809 0.33372 1.00000
  Dy2 Dy 0.14809 0.85191 0.66628 1.00000
  Ho1 Ho 0.33353 0.66647 0.99985 1.00000
  Ho2 Ho 0.66647 0.33353 0.00015 1.00000
  Ho3 Ho 0.81487 0.18513 0.66659 1.00000
  Ho4 Ho 0.18513 0.81487 0.33341 1.00000
  Ho5 Ho 0.51853 0.48147 0.33298 1.00000
  Ho6 Ho 0.48147 0.51853 0.66702 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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