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Nd(YHo)2

Alexandria ALEX

Alex-ID: agm003386533 · Space group: C2/m (#12)

Basic Information

Formula
Nd(YHo)2
Alex-ID
agm003386533
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.46
ų
Cell a
5.8213
Å
Cell b
6.8444
Å
Cell c
9.9674
Å
α angle
98.46
°
β angle
73.02
°
γ angle
64.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(YHo)2
Nd
2.00 · 20.0%
Y
4.00 · 40.0%
Ho
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1244
eV/atom
Formation energy
0.1186
eV/atom
Corrected total energy
-52.5254
eV
Raw total energy
-52.5254
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
19.9382
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB2C2_1910_spg12

Decomposition

NdY2 Nd2Ho7 Y5Ho

Computed at

2022-02-12 02:32:11.145620

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: agm003386533).

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 agm003386533
data_agm003386533
_cell_length_a     5.82127
_cell_length_b     6.84442
_cell_length_c     9.96739
_cell_angle_alpha  98.45568
_cell_angle_beta   73.02132
_cell_angle_gamma  64.83307
_cell_volume       326.45673
_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 0.29747 0.25285 0.15222 1.00000
  Nd2 Nd 0.70253 0.74715 0.84778 1.00000
  Y1 Y 0.68696 0.25776 0.36833 1.00000
  Y2 Y 0.31304 0.74224 0.63167 1.00000
  Y3 Y 0.07179 0.78275 0.07366 1.00000
  Y4 Y 0.92821 0.21725 0.92634 1.00000
  Ho1 Ho 0.10965 0.23642 0.54429 1.00000
  Ho2 Ho 0.89035 0.76358 0.45571 1.00000
  Ho3 Ho 0.47514 0.28829 0.76143 1.00000
  Ho4 Ho 0.52486 0.71171 0.23857 1.00000
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