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Pr3NdHo6

Alexandria ALEX

Alex-ID: agm005969993 · Space group: C2/m (#12)

Basic Information

Formula
Pr3NdHo6
Alex-ID
agm005969993
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.63
ų
Cell a
8.6530
Å
Cell b
8.9741
Å
Cell c
6.3250
Å
α angle
98.04
°
β angle
133.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3NdHo6
Pr
3.00 · 30.0%
Nd
1.00 · 10.0%
Ho
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3062
eV/atom
Formation energy
0.3030
eV/atom
Corrected total energy
-43.5652
eV
Raw total energy
-43.5652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
15.1749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_636_spg12

Decomposition

Pr2NdHo6 Pr

Computed at

2023-09-20 09:11:02

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: agm005969993).

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 agm005969993
data_agm005969993
_cell_length_a     8.65301
_cell_length_b     8.97407
_cell_length_c     6.32501
_cell_angle_alpha  98.03509
_cell_angle_beta   133.15950
_cell_angle_gamma  89.99999
_cell_volume       351.63415
_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 0.78481 0.26439 0.56961 1.00000
  Pr2 Pr 0.21519 0.73561 0.43039 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.30323 0.35486 0.24437 1.00000
  Ho2 Ho 0.05886 0.64514 0.75563 1.00000
  Ho3 Ho 0.69677 0.64514 0.75563 1.00000
  Ho4 Ho 0.94114 0.35486 0.24437 1.00000
  Ho5 Ho 0.38227 0.12924 0.76453 1.00000
  Ho6 Ho 0.61773 0.87076 0.23547 1.00000
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