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Pr4Nd(DyHo)2

Alexandria ALEX

Alex-ID: agm004561663 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Nd(DyHo)2
Alex-ID
agm004561663
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.18
ų
Cell a
5.1255
Å
Cell b
8.1237
Å
Cell c
8.1074
Å
α angle
107.31
°
β angle
90.00
°
γ angle
108.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd(DyHo)2
Pr
4.00 · 44.4%
Nd
1.00 · 11.1%
Dy
2.00 · 22.2%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
0.0219
eV/atom
Corrected total energy
-42.0751
eV
Raw total energy
-42.0751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2178
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_212_spg12

Decomposition

Pr3NdDy4 Pr2NdHo6 Pr(NdHo3)2 Pr

Computed at

2022-06-19 19:54:52.711321

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: agm004561663).

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 agm004561663
data_agm004561663
_cell_length_a     5.12549
_cell_length_b     8.12371
_cell_length_c     8.10738
_cell_angle_alpha  107.31264
_cell_angle_beta   90.00000
_cell_angle_gamma  108.38887
_cell_volume       304.17851
_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 0.77680 0.55360 0.66887 1.00000
  Pr2 Pr 0.22320 0.44640 0.33113 1.00000
  Pr3 Pr 0.55395 0.10790 0.33179 1.00000
  Pr4 Pr 0.44605 0.89210 0.66821 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.88845 0.77690 0.33133 1.00000
  Dy2 Dy 0.11155 0.22310 0.66867 1.00000
  Ho1 Ho 0.33166 0.66332 0.00103 1.00000
  Ho2 Ho 0.66834 0.33668 0.99897 1.00000
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