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Pr4DyHo2Sc

Alexandria ALEX

Alex-ID: agm004863340 · Space group: P4/mmm (#123)

Basic Information

Formula
Pr4DyHo2Sc
Alex-ID
agm004863340
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
261.16
ų
Cell a
5.1435
Å
Cell b
5.1292
Å
Cell c
11.1484
Å
α angle
62.61
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4DyHo2Sc
Pr
4.00 · 50.0%
Dy
1.00 · 12.5%
Ho
2.00 · 25.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0337
eV/atom
Formation energy
0.0320
eV/atom
Corrected total energy
-38.9718
eV
Raw total energy
-38.9718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
10.2312
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Pr PrDyHo4 PrDy5 Sc

Computed at

2022-07-20 07:00:26.891950

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: agm004863340).

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 agm004863340
data_agm004863340
_cell_length_a     5.14350
_cell_length_b     5.12924
_cell_length_c     11.14844
_cell_angle_alpha  62.61482
_cell_angle_beta   90.00018
_cell_angle_gamma  89.99991
_cell_volume       261.15976
_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 0.00000 0.75508 0.74484 1.00000
  Pr2 Pr 1.00000 0.24493 0.25516 1.00000
  Pr3 Pr 0.50000 0.74518 0.25503 1.00000
  Pr4 Pr 0.50000 0.25482 0.74497 1.00000
  Dy1 Dy 0.50000 0.50000 1.00000 1.00000
  Ho1 Ho 0.00000 0.00000 1.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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