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Nd4Y3Ho4

Alexandria ALEX

Alex-ID: agm005694102 · Space group: Immm (#71)

Basic Information

Formula
Nd4Y3Ho4
Alex-ID
agm005694102
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
366.28
ų
Cell a
3.6053
Å
Cell b
5.6283
Å
Cell c
18.3540
Å
α angle
81.17
°
β angle
84.49
°
γ angle
90.00
°

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
0.0415
eV/atom
Formation energy
0.0355
eV/atom
Corrected total energy
-56.4017
eV
Raw total energy
-56.4017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0976
Total magnetisation
0.0039
μB

Additional Information

Prototype ID

A3B4C4_105_spg12

Decomposition

Nd3(Y2Ho)2 Nd3(YHo2)2 Nd

Computed at

2023-07-02 03:06:59.573706

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: agm005694102).

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 agm005694102
data_agm005694102
_cell_length_a     3.60534
_cell_length_b     5.62828
_cell_length_c     18.35400
_cell_angle_alpha  81.17061
_cell_angle_beta   84.48630
_cell_angle_gamma  89.99713
_cell_volume       366.27910
_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 0.55470 0.55182 0.89572 1.00000
  Nd2 Nd 0.44526 0.44814 0.10431 1.00000
  Nd3 Nd 0.32097 0.82267 0.35456 1.00000
  Nd4 Nd 0.67901 0.17730 0.64543 1.00000
  Y1 Y 0.14848 0.64581 0.70830 1.00000
  Y2 Y 0.85149 0.35416 0.29170 1.00000
  Y3 Y 0.99999 0.99999 0.00000 1.00000
  Ho1 Ho 0.09562 0.09209 0.81540 1.00000
  Ho2 Ho 0.26493 0.26504 0.46985 1.00000
  Ho3 Ho 0.73506 0.73495 0.53010 1.00000
  Ho4 Ho 0.90434 0.90788 0.18462 1.00000
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