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Pr2DyHo4Sc

Alexandria ALEX

Alex-ID: agm004863336 · Space group: Imma (#74)

Basic Information

Formula
Pr2DyHo4Sc
Alex-ID
agm004863336
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
519.95
ų
Cell a
9.4238
Å
Cell b
9.4238
Å
Cell c
11.7464
Å
α angle
128.54
°
β angle
128.54
°
γ angle
88.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2DyHo4Sc
Pr
4.00 · 25.0%
Dy
2.00 · 12.5%
Ho
8.00 · 50.0%
Sc
2.00 · 12.5%

Energy & Stability

Energy above hull
0.4231
eV/atom
Formation energy
0.4202
eV/atom
Corrected total energy
-70.9105
eV
Raw total energy
-70.9105
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
36.1184
Total magnetisation
3.2122
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Pr PrDyHo4 Sc

Computed at

2023-01-29 05:33:12.180257

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: agm004863336).

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 agm004863336
data_agm004863336
_cell_length_a     9.42376
_cell_length_b     9.42376
_cell_length_c     11.74637
_cell_angle_alpha  128.54032
_cell_angle_beta   128.54041
_cell_angle_gamma  88.08266
_cell_volume       519.94686
_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
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.50000 0.50000 1.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00001 1.00000
  Dy2 Dy 1.00000 0.50000 0.49999 1.00000
  Ho1 Ho 0.23452 0.76372 0.99918 1.00000
  Ho2 Ho 0.73627 0.26549 0.50082 1.00000
  Ho3 Ho 0.26373 0.73450 0.49918 1.00000
  Ho4 Ho 0.76550 0.23628 0.00082 1.00000
  Ho5 Ho 0.74982 0.74729 0.98169 1.00000
  Ho6 Ho 0.75270 0.75018 0.51831 1.00000
  Ho7 Ho 0.24729 0.24983 0.48169 1.00000
  Ho8 Ho 0.25017 0.25271 0.01831 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.99999 0.00000 1.00000 1.00000
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