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NdHo17

Alexandria ALEX

Alex-ID: agm068643149 · Space group: C2/m (#12)

Basic Information

Formula
NdHo17
Alex-ID
agm068643149
Elements
2
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
561.81
ų
Cell a
6.1702
Å
Cell b
6.1702
Å
Cell c
17.1659
Å
α angle
86.58
°
β angle
93.42
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdHo17
Nd
1.00 · 5.6%
Ho
17.00 · 94.4%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
0.0005
eV/atom
Corrected total energy
-82.5975
eV
Raw total energy
-82.5975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
22.9648
Total magnetisation
0.0012
μB

Additional Information

Prototype ID

AB17_3_spg12

Decomposition

Nd2Ho7 Ho

Computed at

2024-12-08 18:37:26

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: agm068643149).

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 agm068643149
data_agm068643149
_cell_length_a     6.17019
_cell_length_b     6.17019
_cell_length_c     17.16588
_cell_angle_alpha  86.58365
_cell_angle_beta   93.41635
_cell_angle_gamma  59.97833
_cell_volume       561.81178
_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 0.50000 1.00000
  Ho1 Ho 0.50000 0.50000 0.00000 1.00000
  Ho2 Ho 0.16642 0.16642 0.00000 1.00000
  Ho3 Ho 0.83358 0.83358 0.00000 1.00000
  Ho4 Ho 0.66668 0.66668 0.50000 1.00000
  Ho5 Ho 0.33332 0.33332 0.50000 1.00000
  Ho6 Ho 0.11134 0.88866 0.83346 1.00000
  Ho7 Ho 0.88866 0.11134 0.16654 1.00000
  Ho8 Ho 0.39088 0.60912 0.66817 1.00000
  Ho9 Ho 0.60912 0.39088 0.33183 1.00000
  Ho10 Ho 0.05621 0.27848 0.66818 1.00000
  Ho11 Ho 0.27848 0.05621 0.33182 1.00000
  Ho12 Ho 0.72152 0.94379 0.66818 1.00000
  Ho13 Ho 0.94379 0.72152 0.33182 1.00000
  Ho14 Ho 0.22185 0.44492 0.16638 1.00000
  Ho15 Ho 0.55508 0.77815 0.16638 1.00000
  Ho16 Ho 0.44492 0.22185 0.83362 1.00000
  Ho17 Ho 0.77815 0.55508 0.83362 1.00000
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