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Nd6Ho8P

Alexandria ALEX

Alex-ID: agm072115114 · Space group: R-3 (#148)

Basic Information

Formula
Nd6Ho8P
Alex-ID
agm072115114
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
486.08
ų
Cell a
8.1822
Å
Cell b
8.1822
Å
Cell c
8.1822
Å
α angle
72.71
°
β angle
72.71
°
γ angle
72.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Ho8P
Nd
6.00 · 40.0%
Ho
8.00 · 53.3%
P
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
-0.1371
eV/atom
Corrected total energy
-72.7290
eV
Raw total energy
-72.7290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.4766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_344_spg148

Decomposition

NdHo2 Ho6P5 Nd

Computed at

2024-10-07 03:30:40.120028

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: agm072115114).

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 agm072115114
data_agm072115114
_cell_length_a     8.18216
_cell_length_b     8.18216
_cell_length_c     8.18216
_cell_angle_alpha  72.70543
_cell_angle_beta   72.70543
_cell_angle_gamma  72.70543
_cell_volume       486.07717
_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
  Nd1 Nd 0.17965 0.60293 0.46754 1.00000
  Nd2 Nd 0.46754 0.17965 0.60293 1.00000
  Nd3 Nd 0.60293 0.46754 0.17965 1.00000
  Nd4 Nd 0.82035 0.39707 0.53246 1.00000
  Nd5 Nd 0.53246 0.82035 0.39707 1.00000
  Nd6 Nd 0.39707 0.53246 0.82035 1.00000
  Ho1 Ho 0.25157 0.25157 0.25157 1.00000
  Ho2 Ho 0.74843 0.74843 0.74843 1.00000
  Ho3 Ho 0.88819 0.03898 0.33373 1.00000
  Ho4 Ho 0.33373 0.88819 0.03898 1.00000
  Ho5 Ho 0.03898 0.33373 0.88819 1.00000
  Ho6 Ho 0.11181 0.96102 0.66627 1.00000
  Ho7 Ho 0.66627 0.11181 0.96102 1.00000
  Ho8 Ho 0.96102 0.66627 0.11181 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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