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Dy(Ho2Sc)3

Alexandria ALEX

Alex-ID: agm005998633 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Dy(Ho2Sc)3
Alex-ID
agm005998633
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
587.54
ų
Cell a
6.2008
Å
Cell b
11.1630
Å
Cell c
11.1630
Å
α angle
130.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(Ho2Sc)3
Dy
2.00 · 10.0%
Ho
12.00 · 60.0%
Sc
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1297
eV/atom
Formation energy
0.1278
eV/atom
Corrected total energy
-99.5836
eV
Raw total energy
-99.5836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
29.2632
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C6_276_spg36

Decomposition

Dy2Ho7 DyHo8 Sc

Computed at

2023-09-21 10:30:50

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: agm005998633).

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 agm005998633
data_agm005998633
_cell_length_a     6.20077
_cell_length_b     11.16298
_cell_length_c     11.16299
_cell_angle_alpha  130.50266
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       587.53632
_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 0.01358 0.15844 0.84156 1.00000
  Dy2 Dy 0.51358 0.84156 0.15844 1.00000
  Ho1 Ho 0.08156 0.73671 0.62279 1.00000
  Ho2 Ho 0.58156 0.62279 0.73671 1.00000
  Ho3 Ho 0.32538 0.45898 0.89586 1.00000
  Ho4 Ho 0.82538 0.89586 0.45898 1.00000
  Ho5 Ho 0.29246 0.98515 0.01485 1.00000
  Ho6 Ho 0.79092 0.30266 0.69734 1.00000
  Ho7 Ho 0.29092 0.69734 0.30266 1.00000
  Ho8 Ho 0.79246 0.01485 0.98515 1.00000
  Ho9 Ho 0.32538 0.10414 0.54102 1.00000
  Ho10 Ho 0.82538 0.54102 0.10414 1.00000
  Ho11 Ho 0.08156 0.37721 0.26329 1.00000
  Ho12 Ho 0.58156 0.26329 0.37721 1.00000
  Sc1 Sc 0.48581 0.95853 0.70566 1.00000
  Sc2 Sc 0.98581 0.70566 0.95853 1.00000
  Sc3 Sc 0.10289 0.41676 0.58324 1.00000
  Sc4 Sc 0.60289 0.58324 0.41676 1.00000
  Sc5 Sc 0.98581 0.04147 0.29434 1.00000
  Sc6 Sc 0.48581 0.29434 0.04147 1.00000
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