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Pr3DyHo2

Alexandria ALEX

Alex-ID: agm018799208 · Space group: Cmcm (#63)

Basic Information

Formula
Pr3DyHo2
Alex-ID
agm018799208
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
402.82
ų
Cell a
9.5921
Å
Cell b
9.5921
Å
Cell c
11.7456
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3DyHo2
Pr
6.00 · 50.0%
Dy
2.00 · 16.7%
Ho
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
0.0011
eV/atom
Corrected total energy
-56.2115
eV
Raw total energy
-56.2115
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0104
eV
DOS at Fermi level
13.4591
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_230_spg63

Decomposition

PrDyHo4 PrDy5 Pr

Computed at

2025-03-02 02:01:32

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: agm018799208).

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 agm018799208
data_agm018799208
_cell_length_a     9.59211
_cell_length_b     9.59211
_cell_length_c     11.74563
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.11542
_cell_volume       402.81715
_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 0.83445 0.16555 0.49662 1.00000
  Pr2 Pr 0.16555 0.83445 0.50338 1.00000
  Pr3 Pr 0.16555 0.83445 0.99662 1.00000
  Pr4 Pr 0.83445 0.16555 0.00338 1.00000
  Pr5 Pr 0.38967 0.61033 0.75000 1.00000
  Pr6 Pr 0.61033 0.38967 0.25000 1.00000
  Dy1 Dy 0.05587 0.94413 0.75000 1.00000
  Dy2 Dy 0.94413 0.05587 0.25000 1.00000
  Ho1 Ho 0.72126 0.27874 0.75000 1.00000
  Ho2 Ho 0.27874 0.72126 0.25000 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Ho4 Ho 0.50000 0.50000 0.00000 1.00000
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