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Dy4Ho5Er4

Alexandria ALEX

Alex-ID: agm005723331 · Space group: I4/m (#87)

Basic Information

Formula
Dy4Ho5Er4
Alex-ID
agm005723331
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
399.02
ų
Cell a
4.9669
Å
Cell b
9.3007
Å
Cell c
9.3007
Å
α angle
85.91
°
β angle
74.51
°
γ angle
74.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Ho5Er4
Dy
4.00 · 30.8%
Ho
5.00 · 38.5%
Er
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
0.0202
eV/atom
Corrected total energy
-59.2966
eV
Raw total energy
-59.2966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0653
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A4B4C5_12_spg87

Decomposition

Dy3(Ho2Er)2 HoEr5 Dy5Ho

Computed at

2023-06-30 18:58:40.980019

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: agm005723331).

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 agm005723331
data_agm005723331
_cell_length_a     4.96694
_cell_length_b     9.30072
_cell_length_c     9.30072
_cell_angle_alpha  85.91139
_cell_angle_beta   74.51303
_cell_angle_gamma  74.51303
_cell_volume       399.02275
_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 0.76917 0.38456 0.07710 1.00000
  Dy2 Dy 0.23083 0.61544 0.92290 1.00000
  Dy3 Dy 0.84627 0.92290 0.38456 1.00000
  Dy4 Dy 0.15373 0.07710 0.61544 1.00000
  Ho1 Ho 0.69265 0.84580 0.76891 1.00000
  Ho2 Ho 0.30735 0.15420 0.23109 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.53844 0.76891 0.15420 1.00000
  Ho5 Ho 0.46156 0.23109 0.84580 1.00000
  Er1 Er 0.92316 0.46186 0.69182 1.00000
  Er2 Er 0.61498 0.30818 0.46186 1.00000
  Er3 Er 0.07684 0.53814 0.30818 1.00000
  Er4 Er 0.38502 0.69182 0.53814 1.00000
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