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DyHo5Er2Zr

Alexandria ALEX

Alex-ID: agm005164376 · Space group: Cmc2_1 (#36)

Basic Information

Formula
DyHo5Er2Zr
Alex-ID
agm005164376
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
550.79
ų
Cell a
5.5175
Å
Cell b
10.6879
Å
Cell c
9.6676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHo5Er2Zr
Dy
2.00 · 11.1%
Ho
10.00 · 55.6%
Er
4.00 · 22.2%
Zr
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1834
eV/atom
Formation energy
0.1799
eV/atom
Corrected total energy
-87.1030
eV
Raw total energy
-87.1030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
27.6116
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Ho7Er2 Dy2Ho7 HoEr5 Zr

Computed at

2023-01-20 01:03:56.330758

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: agm005164376).

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 agm005164376
data_agm005164376
_cell_length_a     5.51754
_cell_length_b     10.68787
_cell_length_c     9.66760
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.95864
_cell_volume       550.78653
_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 0.60204 0.20408 0.92830 1.00000
  Dy2 Dy 0.39796 0.79592 0.42830 1.00000
  Ho1 Ho 0.36780 0.73560 0.02854 1.00000
  Ho2 Ho 0.74366 0.48731 0.85540 1.00000
  Ho3 Ho 0.47936 0.95872 0.73729 1.00000
  Ho4 Ho 0.30547 0.61094 0.70375 1.00000
  Ho5 Ho 0.98223 0.96446 0.50929 1.00000
  Ho6 Ho 0.63220 0.26440 0.52854 1.00000
  Ho7 Ho 0.25634 0.51269 0.35540 1.00000
  Ho8 Ho 0.52064 0.04128 0.23729 1.00000
  Ho9 Ho 0.69453 0.38906 0.20375 1.00000
  Ho10 Ho 0.01777 0.03554 0.00929 1.00000
  Er1 Er 0.89320 0.78640 0.81234 1.00000
  Er2 Er 0.12848 0.25696 0.72256 1.00000
  Er3 Er 0.10680 0.21360 0.31234 1.00000
  Er4 Er 0.87152 0.74304 0.22256 1.00000
  Zr1 Zr 0.81394 0.62788 0.52650 1.00000
  Zr2 Zr 0.18606 0.37212 0.02650 1.00000
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