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Pr2(NdHo)3

Alexandria ALEX

Alex-ID: agm009666554 · Space group: Pmmn (#59)

Basic Information

Formula
Pr2(NdHo)3
Alex-ID
agm009666554
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
546.53
ų
Cell a
5.8458
Å
Cell b
6.3607
Å
Cell c
14.6985
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2(NdHo)3
Pr
4.00 · 25.0%
Nd
6.00 · 37.5%
Ho
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
0.0339
eV/atom
Corrected total energy
-74.6995
eV
Raw total energy
-74.6995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
29.4767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_182_spg59

Decomposition

PrNd2 PrNd3Ho4 Pr

Computed at

2024-05-10 12:44:33.685943

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: agm009666554).

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 agm009666554
data_agm009666554
_cell_length_a     5.84577
_cell_length_b     6.36068
_cell_length_c     14.69847
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       546.53499
_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 0.00000 0.83500 0.87421 1.00000
  Pr2 Pr 0.50000 0.16500 0.37421 1.00000
  Pr3 Pr 0.00000 0.83500 0.12579 1.00000
  Pr4 Pr 0.50000 0.16500 0.62579 1.00000
  Nd1 Nd 0.50000 0.66702 0.25177 1.00000
  Nd2 Nd 0.00000 0.33298 0.75177 1.00000
  Nd3 Nd 0.50000 0.66702 0.74823 1.00000
  Nd4 Nd 0.00000 0.33298 0.24823 1.00000
  Nd5 Nd 0.00000 0.33849 0.50000 1.00000
  Nd6 Nd 0.50000 0.66151 0.00000 1.00000
  Ho1 Ho 0.00000 0.83234 0.37728 1.00000
  Ho2 Ho 0.50000 0.16766 0.87728 1.00000
  Ho3 Ho 0.00000 0.83234 0.62272 1.00000
  Ho4 Ho 0.50000 0.16766 0.12272 1.00000
  Ho5 Ho 0.50000 0.67170 0.50000 1.00000
  Ho6 Ho 0.00000 0.32830 0.00000 1.00000
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