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Dy3HoEr6

Alexandria ALEX

Alex-ID: agm005960352 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Dy3HoEr6
Alex-ID
agm005960352
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
620.12
ų
Cell a
6.2962
Å
Cell b
11.4071
Å
Cell c
11.4071
Å
α angle
130.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3HoEr6
Dy
6.00 · 30.0%
Ho
2.00 · 10.0%
Er
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
0.1238
eV/atom
Corrected total energy
-89.0569
eV
Raw total energy
-89.0569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
30.7727
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C6_276_spg36

Decomposition

Dy5Er4 HoEr5 Dy5Ho

Computed at

2023-09-14 21:27:04

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: agm005960352).

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 agm005960352
data_agm005960352
_cell_length_a     6.29623
_cell_length_b     11.40711
_cell_length_c     11.40711
_cell_angle_alpha  130.80749
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       620.12113
_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 0.48898 0.95854 0.70352 1.00000
  Dy2 Dy 0.98898 0.70352 0.95854 1.00000
  Dy3 Dy 0.09287 0.42044 0.57956 1.00000
  Dy4 Dy 0.59287 0.57956 0.42044 1.00000
  Dy5 Dy 0.98898 0.04146 0.29648 1.00000
  Dy6 Dy 0.48898 0.29648 0.04146 1.00000
  Ho1 Ho 0.01535 0.16148 0.83852 1.00000
  Ho2 Ho 0.51535 0.83852 0.16148 1.00000
  Er1 Er 0.06692 0.74331 0.62143 1.00000
  Er2 Er 0.56692 0.62143 0.74331 1.00000
  Er3 Er 0.32887 0.45734 0.89519 1.00000
  Er4 Er 0.82887 0.89519 0.45734 1.00000
  Er5 Er 0.31965 0.98536 0.01464 1.00000
  Er6 Er 0.78795 0.30147 0.69853 1.00000
  Er7 Er 0.28795 0.69853 0.30147 1.00000
  Er8 Er 0.81965 0.01464 0.98536 1.00000
  Er9 Er 0.32887 0.10481 0.54266 1.00000
  Er10 Er 0.82887 0.54266 0.10481 1.00000
  Er11 Er 0.06692 0.37857 0.25669 1.00000
  Er12 Er 0.56692 0.25669 0.37857 1.00000
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