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Nd3(YHo2)2

Alexandria ALEX

Alex-ID: agm024632345 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(YHo2)2
Alex-ID
agm024632345
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.90
ų
Cell a
9.5700
Å
Cell b
9.5700
Å
Cell c
9.6039
Å
α angle
64.77
°
β angle
115.23
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(YHo2)2
Nd
3.00 · 33.3%
Y
2.00 · 22.2%
Ho
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.0057
eV/atom
Corrected total energy
-45.6087
eV
Raw total energy
-45.6087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_453_spg12

Decomposition

Nd3(YHo2)2

Computed at

2025-01-01 11:07:29

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: agm024632345).

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 agm024632345
data_agm024632345
_cell_length_a     9.56998
_cell_length_b     9.56998
_cell_length_c     9.60387
_cell_angle_alpha  64.76586
_cell_angle_beta   115.23414
_cell_angle_gamma  158.22736
_cell_volume       293.90442
_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 0.33335 0.66665 0.99806 1.00000
  Nd2 Nd 0.66665 0.33335 0.00194 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.85289 0.14711 0.33692 1.00000
  Y2 Y 0.14711 0.85289 0.66308 1.00000
  Ho1 Ho 0.81454 0.18546 0.66281 1.00000
  Ho2 Ho 0.18546 0.81454 0.33719 1.00000
  Ho3 Ho 0.51911 0.48089 0.33581 1.00000
  Ho4 Ho 0.48089 0.51911 0.66419 1.00000
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