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Nd4Y3Ho4

Alexandria ALEX

Alex-ID: agm009247451 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Y3Ho4
Alex-ID
agm009247451
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.70
ų
Cell a
6.2234
Å
Cell b
6.2234
Å
Cell c
16.8377
Å
α angle
89.85
°
β angle
89.85
°
γ angle
33.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Y3Ho4
Nd
4.00 · 36.4%
Y
3.00 · 27.3%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0249
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-56.5847
eV
Raw total energy
-56.5847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8242
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_54_spg12

Decomposition

Nd3(Y2Ho)2 Nd3(YHo2)2 Nd

Computed at

2024-05-10 20:14:24.720551

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: agm009247451).

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 agm009247451
data_agm009247451
_cell_length_a     6.22342
_cell_length_b     6.22342
_cell_length_c     16.83765
_cell_angle_alpha  89.85264
_cell_angle_beta   89.85264
_cell_angle_gamma  33.57999
_cell_volume       360.69712
_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 0.45362 0.45362 0.68078 1.00000
  Nd2 Nd 0.36453 0.36453 0.04541 1.00000
  Nd3 Nd 0.63547 0.63547 0.95459 1.00000
  Nd4 Nd 0.54638 0.54638 0.31922 1.00000
  Y1 Y 0.18215 0.18215 0.77080 1.00000
  Y2 Y 0.81785 0.81785 0.22920 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.72739 0.72739 0.58993 1.00000
  Ho2 Ho 0.27261 0.27261 0.41007 1.00000
  Ho3 Ho 0.09177 0.09177 0.13769 1.00000
  Ho4 Ho 0.90823 0.90823 0.86231 1.00000
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