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NdHo6

Alexandria ALEX

Alex-ID: agm005406565 · Space group: Im-3m (#229)

Basic Information

Formula
NdHo6
Alex-ID
agm005406565
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
260.50
ų
Cell a
6.9685
Å
Cell b
6.9685
Å
Cell c
6.9685
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo6
Nd
1.00 · 14.3%
Ho
6.00 · 85.7%

Energy & Stability

Energy above hull
1.4364
eV/atom
Formation energy
1.4339
eV/atom
Corrected total energy
-22.2062
eV
Raw total energy
-22.2062
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3709
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Nd2Ho7 Ho

Computed at

2022-12-15 19:45:23.562130

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: agm005406565).

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 agm005406565
data_agm005406565
_cell_length_a     6.96853
_cell_length_b     6.96853
_cell_length_c     6.96853
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       260.49638
_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 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.50000 0.75000 0.25000 1.00000
  Ho3 Ho 0.25000 0.50000 0.75000 1.00000
  Ho4 Ho 0.75000 0.25000 0.50000 1.00000
  Ho5 Ho 0.50000 0.25000 0.75000 1.00000
  Ho6 Ho 0.75000 0.50000 0.25000 1.00000
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