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Nd3(YHo)2

Alexandria ALEX

Alex-ID: agm010074914 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(YHo)2
Alex-ID
agm010074914
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.09
ų
Cell a
6.2297
Å
Cell b
6.2297
Å
Cell c
8.0672
Å
α angle
82.52
°
β angle
97.48
°
γ angle
131.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(YHo)2
Nd
3.00 · 42.9%
Y
2.00 · 28.6%
Ho
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
0.0212
eV/atom
Corrected total energy
-36.2521
eV
Raw total energy
-36.2521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_103_spg12

Decomposition

Nd3(Y2Ho)2 Nd3(YHo2)2 Nd

Computed at

2025-05-31 23:49:44

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: agm010074914).

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 agm010074914
data_agm010074914
_cell_length_a     6.22971
_cell_length_b     6.22971
_cell_length_c     8.06718
_cell_angle_alpha  82.51650
_cell_angle_beta   97.48350
_cell_angle_gamma  131.49724
_cell_volume       232.08978
_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 0.14359 0.85641 0.42886 1.00000
  Nd3 Nd 0.85641 0.14359 0.57114 1.00000
  Y1 Y 0.42883 0.57117 0.28303 1.00000
  Y2 Y 0.57117 0.42883 0.71697 1.00000
  Ho1 Ho 0.28486 0.71514 0.85911 1.00000
  Ho2 Ho 0.71514 0.28486 0.14089 1.00000
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