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Dy2Ho5Er12

Alexandria ALEX

Alex-ID: agm003372883 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Ho5Er12
Alex-ID
agm003372883
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
595.65
ų
Cell a
9.1109
Å
Cell b
9.0095
Å
Cell c
8.4128
Å
α angle
91.06
°
β angle
90.00
°
γ angle
120.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Ho5Er12
Dy
2.00 · 10.5%
Ho
5.00 · 26.3%
Er
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1345
eV/atom
Formation energy
0.1291
eV/atom
Corrected total energy
-84.4005
eV
Raw total energy
-84.4005
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.1775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Dy3(Ho2Er)2 Dy2Ho5Er2 HoEr5

Computed at

2022-03-11 22:51:25.418865

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: agm003372883).

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 agm003372883
data_agm003372883
_cell_length_a     9.11091
_cell_length_b     9.00952
_cell_length_c     8.41285
_cell_angle_alpha  91.05512
_cell_angle_beta   90.00000
_cell_angle_gamma  120.37296
_cell_volume       595.65377
_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 0.67865 1.00000 1.00000 1.00000
  Dy2 Dy 0.32135 0.00000 0.00000 1.00000
  Ho1 Ho 0.23212 0.46425 0.57425 1.00000
  Ho2 Ho 0.30091 0.60183 0.98913 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.69909 0.39817 0.01087 1.00000
  Ho5 Ho 0.76788 0.53575 0.42575 1.00000
  Er1 Er 0.91003 0.82006 0.11663 1.00000
  Er2 Er 0.02705 0.69141 0.75670 1.00000
  Er3 Er 0.66436 0.69141 0.75670 1.00000
  Er4 Er 0.18013 0.74544 0.33934 1.00000
  Er5 Er 0.56531 0.74544 0.33934 1.00000
  Er6 Er 0.44277 0.88553 0.66658 1.00000
  Er7 Er 0.55723 0.11447 0.33342 1.00000
  Er8 Er 0.81987 0.25456 0.66066 1.00000
  Er9 Er 0.43469 0.25456 0.66066 1.00000
  Er10 Er 0.97295 0.30859 0.24330 1.00000
  Er11 Er 0.33564 0.30859 0.24330 1.00000
  Er12 Er 0.08997 0.17994 0.88337 1.00000
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