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Dy5(HoEr6)2

Alexandria ALEX

Alex-ID: agm003372884 · Space group: C2/m (#12)

Basic Information

Formula
Dy5(HoEr6)2
Alex-ID
agm003372884
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
596.16
ų
Cell a
9.1654
Å
Cell b
8.9354
Å
Cell c
8.4853
Å
α angle
91.80
°
β angle
90.00
°
γ angle
120.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(HoEr6)2
Dy
5.00 · 26.3%
Ho
2.00 · 10.5%
Er
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1327
eV/atom
Formation energy
0.1277
eV/atom
Corrected total energy
-84.5045
eV
Raw total energy
-84.5045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.0794
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Dy5Er4 HoEr5 Dy5Ho

Computed at

2022-02-06 19:25:05.584860

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: agm003372884).

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 agm003372884
data_agm003372884
_cell_length_a     9.16542
_cell_length_b     8.93539
_cell_length_c     8.48525
_cell_angle_alpha  91.79998
_cell_angle_beta   90.00000
_cell_angle_gamma  120.85530
_cell_volume       596.15990
_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 0.23085 0.46169 0.57208 1.00000
  Dy2 Dy 0.29404 0.58808 0.97999 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.70596 0.41192 0.02001 1.00000
  Dy5 Dy 0.76915 0.53831 0.42792 1.00000
  Ho1 Ho 0.67319 1.00000 1.00000 1.00000
  Ho2 Ho 0.32681 0.00000 0.00000 1.00000
  Er1 Er 0.92545 0.85090 0.12695 1.00000
  Er2 Er 0.03044 0.70157 0.75973 1.00000
  Er3 Er 0.67113 0.70157 0.75973 1.00000
  Er4 Er 0.17865 0.74033 0.33220 1.00000
  Er5 Er 0.56168 0.74033 0.33220 1.00000
  Er6 Er 0.44332 0.88663 0.66472 1.00000
  Er7 Er 0.55668 0.11337 0.33528 1.00000
  Er8 Er 0.82135 0.25967 0.66780 1.00000
  Er9 Er 0.43832 0.25967 0.66780 1.00000
  Er10 Er 0.96956 0.29843 0.24027 1.00000
  Er11 Er 0.32887 0.29843 0.24027 1.00000
  Er12 Er 0.07455 0.14910 0.87305 1.00000
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