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Pr3(NdHo2)2

Alexandria ALEX

Alex-ID: agm030170026 · Space group: C2/m (#12)

Basic Information

Formula
Pr3(NdHo2)2
Alex-ID
agm030170026
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.94
ų
Cell a
9.6462
Å
Cell b
9.6462
Å
Cell c
9.7055
Å
α angle
64.82
°
β angle
115.18
°
γ angle
158.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(NdHo2)2
Pr
3.00 · 33.3%
Nd
2.00 · 22.2%
Ho
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
0.0033
eV/atom
Corrected total energy
-42.1806
eV
Raw total energy
-42.1806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8289
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_9_spg12

Decomposition

PrNd3Ho4 Pr(NdHo3)2 Pr

Computed at

2025-03-02 01:53:59

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: agm030170026).

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 agm030170026
data_agm030170026
_cell_length_a     9.64622
_cell_length_b     9.64622
_cell_length_c     9.70554
_cell_angle_alpha  64.81943
_cell_angle_beta   115.18057
_cell_angle_gamma  158.14802
_cell_volume       302.94287
_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 0.85269 0.14731 0.83645 1.00000
  Pr2 Pr 0.14731 0.85269 0.16355 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.33355 0.66645 0.49612 1.00000
  Nd2 Nd 0.66645 0.33355 0.50388 1.00000
  Ho1 Ho 0.81515 0.18485 0.16293 1.00000
  Ho2 Ho 0.18485 0.81515 0.83707 1.00000
  Ho3 Ho 0.51960 0.48040 0.83283 1.00000
  Ho4 Ho 0.48040 0.51960 0.16717 1.00000
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