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Nd6Ho8Os

Alexandria ALEX

Alex-ID: agm072391245 · Space group: R-3 (#148)

Basic Information

Formula
Nd6Ho8Os
Alex-ID
agm072391245
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
487.01
ų
Cell a
8.2018
Å
Cell b
8.2018
Å
Cell c
8.2018
Å
α angle
72.31
°
β angle
72.31
°
γ angle
72.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Ho8Os
Nd
6.00 · 40.0%
Ho
8.00 · 53.3%
Os
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.0227
eV/atom
Corrected total energy
-76.8332
eV
Raw total energy
-76.8332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0363
eV
DOS at Fermi level
20.0395
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

NdHo2 Ho3Os Nd

Computed at

2024-10-06 20:39:36.674743

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: agm072391245).

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 agm072391245
data_agm072391245
_cell_length_a     8.20181
_cell_length_b     8.20181
_cell_length_c     8.20181
_cell_angle_alpha  72.31190
_cell_angle_beta   72.31190
_cell_angle_gamma  72.31190
_cell_volume       487.01219
_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 0.82316 0.54408 0.39241 1.00000
  Nd2 Nd 0.54408 0.39241 0.82316 1.00000
  Nd3 Nd 0.39241 0.82316 0.54408 1.00000
  Nd4 Nd 0.17684 0.45592 0.60759 1.00000
  Nd5 Nd 0.45592 0.60759 0.17684 1.00000
  Nd6 Nd 0.60759 0.17684 0.45592 1.00000
  Ho1 Ho 0.75012 0.75012 0.75012 1.00000
  Ho2 Ho 0.24988 0.24988 0.24988 1.00000
  Ho3 Ho 0.11215 0.66570 0.95870 1.00000
  Ho4 Ho 0.66570 0.95870 0.11215 1.00000
  Ho5 Ho 0.95870 0.11215 0.66570 1.00000
  Ho6 Ho 0.88785 0.33430 0.04130 1.00000
  Ho7 Ho 0.33430 0.04130 0.88785 1.00000
  Ho8 Ho 0.04130 0.88785 0.33430 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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