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Nd3(YHo4)2

Alexandria ALEX

Alex-ID: agm005603463 · Space group: P-1 (#2)

Basic Information

Formula
Nd3(YHo4)2
Alex-ID
agm005603463
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
417.87
ų
Cell a
6.1847
Å
Cell b
6.1847
Å
Cell c
12.8503
Å
α angle
85.33
°
β angle
118.67
°
γ angle
80.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(YHo4)2
Nd
3.00 · 23.1%
Y
2.00 · 15.4%
Ho
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
0.0242
eV/atom
Corrected total energy
-63.5569
eV
Raw total energy
-63.5569
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_364_spg2

Decomposition

NdY2 Nd2Ho7 Y5Ho

Computed at

2023-06-16 15:27:20.018274

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: agm005603463).

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 agm005603463
data_agm005603463
_cell_length_a     6.18473
_cell_length_b     6.18469
_cell_length_c     12.85031
_cell_angle_alpha  85.32631
_cell_angle_beta   118.67013
_cell_angle_gamma  80.45704
_cell_volume       417.87110
_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
  Nd2 Nd 0.54080 0.23103 0.07907 1.00000
  Nd3 Nd 0.45920 0.76897 0.92093 1.00000
  Y1 Y 0.76839 0.61662 0.53799 1.00000
  Y2 Y 0.23161 0.38338 0.46201 1.00000
  Ho1 Ho 0.08157 0.46221 0.15683 1.00000
  Ho2 Ho 0.91843 0.53779 0.84317 1.00000
  Ho3 Ho 0.15674 0.92279 0.30998 1.00000
  Ho4 Ho 0.84326 0.07721 0.69002 1.00000
  Ho5 Ho 0.30633 0.84735 0.61415 1.00000
  Ho6 Ho 0.38021 0.30836 0.76625 1.00000
  Ho7 Ho 0.61979 0.69164 0.23375 1.00000
  Ho8 Ho 0.69367 0.15265 0.38585 1.00000
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