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Nd6YHo

Alexandria ALEX

Alex-ID: agm005758964 · Space group: Fmmm (#69)

Basic Information

Formula
Nd6YHo
Alex-ID
agm005758964
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
275.35
ų
Cell a
8.9260
Å
Cell b
8.1775
Å
Cell c
6.3092
Å
α angle
74.83
°
β angle
62.16
°
γ angle
43.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6YHo
Nd
6.00 · 75.0%
Y
1.00 · 12.5%
Ho
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
0.0179
eV/atom
Corrected total energy
-39.5328
eV
Raw total energy
-39.5328
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
12.5395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_232_spg69

Decomposition

Nd3(Y2Ho)2 Nd3(YHo2)2 Nd

Computed at

2023-07-30 14:54:56.691188

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: agm005758964).

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 agm005758964
data_agm005758964
_cell_length_a     8.92603
_cell_length_b     8.17750
_cell_length_c     6.30915
_cell_angle_alpha  74.82957
_cell_angle_beta   62.15508
_cell_angle_gamma  43.01535
_cell_volume       275.34648
_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 0.62367 0.62367 0.87633 1.00000
  Nd2 Nd 0.87633 0.87633 0.62367 1.00000
  Nd3 Nd 0.25087 0.25087 0.74913 1.00000
  Nd4 Nd 0.12367 0.12367 0.37633 1.00000
  Nd5 Nd 0.37633 0.37633 0.12367 1.00000
  Nd6 Nd 0.74913 0.74913 0.25087 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.50000 0.50000 0.50000 1.00000
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