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DyHoErSc2

Alexandria ALEX

Alex-ID: agm005000076 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
DyHoErSc2
Alex-ID
agm005000076
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
302.44
ų
Cell a
6.0257
Å
Cell b
6.0260
Å
Cell c
8.8575
Å
α angle
109.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHoErSc2
Dy
2.00 · 20.0%
Ho
2.00 · 20.0%
Er
2.00 · 20.0%
Sc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3629
eV/atom
Formation energy
0.3552
eV/atom
Corrected total energy
-49.2648
eV
Raw total energy
-49.2648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
16.3053
Total magnetisation
2.3869
μB

Additional Information

Prototype ID

ABCD2_1542_spg63

Decomposition

Dy3(Ho2Er)2 Dy5Ho HoEr5 HoErSc4

Computed at

2022-07-05 02:19:09.756037

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: agm005000076).

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 agm005000076
data_agm005000076
_cell_length_a     6.02569
_cell_length_b     6.02599
_cell_length_c     8.85748
_cell_angle_alpha  109.88688
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       302.44208
_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 0.75000 0.75039 0.50079 1.00000
  Dy2 Dy 0.25000 0.24961 0.49921 1.00000
  Ho1 Ho 0.25000 0.84710 0.69421 1.00000
  Ho2 Ho 0.75000 0.15290 0.30579 1.00000
  Er1 Er 0.25000 0.65241 0.30482 1.00000
  Er2 Er 0.75000 0.34759 0.69518 1.00000
  Sc1 Sc 0.50000 0.24994 1.00000 1.00000
  Sc2 Sc 0.00000 0.75006 0.00000 1.00000
  Sc3 Sc 0.50000 0.75006 0.00000 1.00000
  Sc4 Sc 0.00000 0.24994 1.00000 1.00000
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