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Dy6Ho2Er5

Alexandria ALEX

Alex-ID: agm005671697 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Dy6Ho2Er5
Alex-ID
agm005671697
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
816.71
ų
Cell a
3.5455
Å
Cell b
11.5161
Å
Cell c
20.0023
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Ho2Er5
Dy
12.00 · 46.2%
Ho
4.00 · 15.4%
Er
10.00 · 38.5%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
0.1007
eV/atom
Corrected total energy
-116.5705
eV
Raw total energy
-116.5705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.7074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Dy5Er4 HoEr5 Dy5Ho

Computed at

2023-06-19 17:50:20.996937

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: agm005671697).

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 agm005671697
data_agm005671697
_cell_length_a     3.54554
_cell_length_b     11.51608
_cell_length_c     20.00234
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       816.70904
_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 0.00000 0.08330 0.36808 1.00000
  Dy2 Dy 0.00000 0.91670 0.63192 1.00000
  Dy3 Dy 0.00000 0.58330 0.13192 1.00000
  Dy4 Dy 0.00000 0.41670 0.86808 1.00000
  Dy5 Dy 0.50000 0.32760 0.13465 1.00000
  Dy6 Dy 0.50000 0.67240 0.86535 1.00000
  Dy7 Dy 0.50000 0.82760 0.36535 1.00000
  Dy8 Dy 0.50000 0.17240 0.63465 1.00000
  Dy9 Dy 0.00000 0.55881 0.41930 1.00000
  Dy10 Dy 0.00000 0.44119 0.58070 1.00000
  Dy11 Dy 0.00000 0.05881 0.08070 1.00000
  Dy12 Dy 0.00000 0.94119 0.91930 1.00000
  Ho1 Ho 0.00000 0.33371 0.28981 1.00000
  Ho2 Ho 0.00000 0.66629 0.71019 1.00000
  Ho3 Ho 0.00000 0.83371 0.21019 1.00000
  Ho4 Ho 0.00000 0.16629 0.78981 1.00000
  Er1 Er 0.50000 0.30154 0.44908 1.00000
  Er2 Er 0.50000 0.69846 0.55092 1.00000
  Er3 Er 0.50000 0.80154 0.05092 1.00000
  Er4 Er 0.50000 0.19846 0.94908 1.00000
  Er5 Er 0.50000 0.59102 0.27363 1.00000
  Er6 Er 0.50000 0.40898 0.72637 1.00000
  Er7 Er 0.50000 0.09102 0.22637 1.00000
  Er8 Er 0.50000 0.90898 0.77363 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.50000 0.00000 0.50000 1.00000
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