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Pr2Nd2YHo2

Alexandria ALEX

Alex-ID: agm023516632 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd2YHo2
Alex-ID
agm023516632
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.09
ų
Cell a
6.2918
Å
Cell b
6.2918
Å
Cell c
8.1059
Å
α angle
82.50
°
β angle
97.50
°
γ angle
131.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd2YHo2
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Y
1.00 · 14.3%
Ho
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-34.5738
eV
Raw total energy
-34.5738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

PrYHo Pr3Nd3Y2 Pr(NdHo3)2 Pr

Computed at

2025-05-18 02:11:29

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: agm023516632).

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 agm023516632
data_agm023516632
_cell_length_a     6.29182
_cell_length_b     6.29182
_cell_length_c     8.10591
_cell_angle_alpha  82.50234
_cell_angle_beta   97.49766
_cell_angle_gamma  131.71072
_cell_volume       237.08562
_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 0.85627 0.14373 0.57191 1.00000
  Pr2 Pr 0.14373 0.85627 0.42809 1.00000
  Nd1 Nd 0.42857 0.57143 0.28099 1.00000
  Nd2 Nd 0.57143 0.42857 0.71901 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.28509 0.71491 0.86066 1.00000
  Ho2 Ho 0.71491 0.28509 0.13934 1.00000
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