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Pr5NdHo6

Alexandria ALEX

Alex-ID: agm006118656 · Space group: Immm (#71)

Basic Information

Formula
Pr5NdHo6
Alex-ID
agm006118656
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
400.84
ų
Cell a
5.1547
Å
Cell b
10.0969
Å
Cell c
9.5631
Å
α angle
121.87
°
β angle
105.65
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5NdHo6
Pr
5.00 · 41.7%
Nd
1.00 · 8.3%
Ho
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-55.9233
eV
Raw total energy
-55.9233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
16.0069
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pr2NdHo6 Pr

Computed at

2023-09-03 20:07:28.979883

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: agm006118656).

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 agm006118656
data_agm006118656
_cell_length_a     5.15469
_cell_length_b     10.09694
_cell_length_c     9.56308
_cell_angle_alpha  121.87169
_cell_angle_beta   105.64751
_cell_angle_gamma  89.97741
_cell_volume       400.83506
_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 0.66633 0.16633 0.33267 1.00000
  Pr2 Pr 0.33342 0.33342 0.66683 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.66658 0.66658 0.33317 1.00000
  Pr5 Pr 0.33367 0.83367 0.66733 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.83346 0.58368 0.66680 1.00000
  Ho2 Ho 0.83334 0.08312 0.66680 1.00000
  Ho3 Ho 0.50012 0.75049 1.00000 1.00000
  Ho4 Ho 0.49988 0.24951 0.00000 1.00000
  Ho5 Ho 0.16666 0.91688 0.33320 1.00000
  Ho6 Ho 0.16654 0.41632 0.33320 1.00000
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