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NdYHo6

Alexandria ALEX

Alex-ID: agm005758970 · Space group: P-1 (#2)

Basic Information

Formula
NdYHo6
Alex-ID
agm005758970
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
257.27
ų
Cell a
6.7029
Å
Cell b
6.5411
Å
Cell c
6.9931
Å
α angle
105.07
°
β angle
61.41
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdYHo6
Nd
1.00 · 12.5%
Y
1.00 · 12.5%
Ho
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2116
eV/atom
Formation energy
0.2084
eV/atom
Corrected total energy
-37.0395
eV
Raw total energy
-37.0395
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0130
eV
DOS at Fermi level
13.4073
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC6_724_spg2

Decomposition

YHo8 Nd2Ho7 Y5Ho

Computed at

2023-07-25 08:39:46.426611

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: agm005758970).

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 agm005758970
data_agm005758970
_cell_length_a     6.70293
_cell_length_b     6.54107
_cell_length_c     6.99308
_cell_angle_alpha  105.07058
_cell_angle_beta   61.40676
_cell_angle_gamma  90.17121
_cell_volume       257.27276
_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
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Ho1 Ho 0.09520 0.72863 0.47425 1.00000
  Ho2 Ho 0.57304 0.76999 0.52173 1.00000
  Ho3 Ho 0.42696 0.23001 0.47827 1.00000
  Ho4 Ho 0.90480 0.27137 0.52575 1.00000
  Ho5 Ho 0.54208 0.74801 0.99852 1.00000
  Ho6 Ho 0.45792 0.25199 0.00148 1.00000
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