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Pr4Nd(YHo)2

Alexandria ALEX

Alex-ID: agm004558201 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Nd(YHo)2
Alex-ID
agm004558201
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.20
ų
Cell a
5.1389
Å
Cell b
8.1386
Å
Cell c
8.1227
Å
α angle
107.25
°
β angle
90.00
°
γ angle
108.40
°

Composition

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

Energy & Stability

Energy above hull
0.0252
eV/atom
Formation energy
0.0199
eV/atom
Corrected total energy
-45.8120
eV
Raw total energy
-45.8120
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_212_spg12

Decomposition

PrYHo Pr3Nd3Y2 Pr(NdHo3)2 Pr

Computed at

2022-06-19 22:27:51.291744

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: agm004558201).

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 agm004558201
data_agm004558201
_cell_length_a     5.13885
_cell_length_b     8.13856
_cell_length_c     8.12269
_cell_angle_alpha  107.24516
_cell_angle_beta   90.00000
_cell_angle_gamma  108.40370
_cell_volume       306.20225
_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 0.77724 0.55447 0.66931 1.00000
  Pr2 Pr 0.22276 0.44553 0.33069 1.00000
  Pr3 Pr 0.55436 0.10871 0.33067 1.00000
  Pr4 Pr 0.44564 0.89129 0.66933 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.88827 0.77653 0.33103 1.00000
  Y2 Y 0.11173 0.22347 0.66897 1.00000
  Ho1 Ho 0.33164 0.66329 0.00055 1.00000
  Ho2 Ho 0.66836 0.33671 0.99945 1.00000
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