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Pr3Dy2Ho7

Alexandria ALEX

Alex-ID: agm024789883 · Space group: P-31m (#162)

Basic Information

Formula
Pr3Dy2Ho7
Alex-ID
agm024789883
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
385.82
ų
Cell a
6.2172
Å
Cell b
6.2172
Å
Cell c
11.5256
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Dy2Ho7
Pr
3.00 · 25.0%
Dy
2.00 · 16.7%
Ho
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0071
eV/atom
Formation energy
0.0036
eV/atom
Corrected total energy
-55.5653
eV
Raw total energy
-55.5653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
15.0195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_481_spg162

Decomposition

PrDyHo4 PrDy5 Pr

Computed at

2025-02-28 15:44:10

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: agm024789883).

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 agm024789883
data_agm024789883
_cell_length_a     6.21719
_cell_length_b     6.21719
_cell_length_c     11.52562
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       385.81811
_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 0.66667 0.33333 0.50000 1.00000
  Pr2 Pr 0.33333 0.66667 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.33333 0.66667 0.00000 1.00000
  Dy2 Dy 0.66667 0.33333 0.00000 1.00000
  Ho1 Ho 0.33323 0.00000 0.24597 1.00000
  Ho2 Ho 0.33323 0.33323 0.75403 1.00000
  Ho3 Ho 0.66677 0.00000 0.75403 1.00000
  Ho4 Ho 0.00000 0.33323 0.24597 1.00000
  Ho5 Ho 0.66677 0.66677 0.24597 1.00000
  Ho6 Ho 0.00000 0.66677 0.75403 1.00000
  Ho7 Ho 0.00000 0.00000 0.00000 1.00000
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