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DyYHo5Er2

Alexandria ALEX

Alex-ID: agm005154497 · Space group: Cmc2_1 (#36)

Basic Information

Formula
DyYHo5Er2
Alex-ID
agm005154497
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
577.25
ų
Cell a
5.5631
Å
Cell b
10.2702
Å
Cell c
10.4958
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyYHo5Er2
Dy
2.00 · 11.1%
Y
2.00 · 11.1%
Ho
10.00 · 55.6%
Er
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1685
eV/atom
Formation energy
0.1642
eV/atom
Corrected total energy
-83.2145
eV
Raw total energy
-83.2144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
29.6104
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Ho7Er2 Y5Er Dy2Ho7 HoEr5

Computed at

2023-01-19 19:12:37.621593

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: agm005154497).

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 agm005154497
data_agm005154497
_cell_length_a     5.56305
_cell_length_b     10.27021
_cell_length_c     10.49581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.71393
_cell_volume       577.25263
_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 0.80024 0.60048 0.51145 1.00000
  Dy2 Dy 0.19976 0.39952 0.01145 1.00000
  Y1 Y 0.58710 0.17421 0.95483 1.00000
  Y2 Y 0.41290 0.82579 0.45483 1.00000
  Ho1 Ho 0.39002 0.78004 0.02352 1.00000
  Ho2 Ho 0.71932 0.43863 0.80833 1.00000
  Ho3 Ho 0.47868 0.95735 0.73826 1.00000
  Ho4 Ho 0.30007 0.60014 0.70868 1.00000
  Ho5 Ho 0.98240 0.96479 0.52431 1.00000
  Ho6 Ho 0.60998 0.21996 0.52352 1.00000
  Ho7 Ho 0.28068 0.56137 0.30833 1.00000
  Ho8 Ho 0.52132 0.04265 0.23826 1.00000
  Ho9 Ho 0.69993 0.39986 0.20868 1.00000
  Ho10 Ho 0.01760 0.03521 0.02431 1.00000
  Er1 Er 0.88687 0.77373 0.81705 1.00000
  Er2 Er 0.11000 0.22001 0.73754 1.00000
  Er3 Er 0.11313 0.22627 0.31705 1.00000
  Er4 Er 0.89000 0.77999 0.23754 1.00000
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