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Nd2Y3Ho2

Alexandria ALEX

Alex-ID: agm008763328 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Y3Ho2
Alex-ID
agm008763328
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
228.94
ų
Cell a
6.2082
Å
Cell b
6.2082
Å
Cell c
8.0294
Å
α angle
82.56
°
β angle
82.56
°
γ angle
48.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y3Ho2
Nd
2.00 · 28.6%
Y
3.00 · 42.9%
Ho
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
0.0218
eV/atom
Corrected total energy
-37.9385
eV
Raw total energy
-37.9384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.9320
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_304_spg164

Decomposition

NdY2 Nd2Ho7 Y5Ho

Computed at

2024-05-10 19:54:05.717718

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: agm008763328).

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 agm008763328
data_agm008763328
_cell_length_a     6.20818
_cell_length_b     6.20818
_cell_length_c     8.02938
_cell_angle_alpha  82.55685
_cell_angle_beta   82.55685
_cell_angle_gamma  48.36353
_cell_volume       228.94210
_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 0.71445 0.71445 0.35693 1.00000
  Nd2 Nd 0.28555 0.28555 0.64307 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.85748 0.85748 0.92798 1.00000
  Y3 Y 0.14252 0.14252 0.07202 1.00000
  Ho1 Ho 0.57135 0.57135 0.78839 1.00000
  Ho2 Ho 0.42865 0.42865 0.21161 1.00000
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