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Nd3(YHo)4

Alexandria ALEX

Alex-ID: agm005694112 · Space group: Immm (#71)

Basic Information

Formula
Nd3(YHo)4
Alex-ID
agm005694112
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
371.86
ų
Cell a
3.5653
Å
Cell b
10.9931
Å
Cell c
10.9931
Å
α angle
61.50
°
β angle
80.67
°
γ angle
80.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(YHo)4
Nd
3.00 · 27.3%
Y
4.00 · 36.4%
Ho
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1816
eV/atom
Formation energy
0.1750
eV/atom
Corrected total energy
-56.5581
eV
Raw total energy
-56.5581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_71_spg71

Decomposition

NdY2 Nd2Ho7 Y5Ho

Computed at

2023-06-30 00:46:24.956876

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: agm005694112).

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 agm005694112
data_agm005694112
_cell_length_a     3.56531
_cell_length_b     10.99306
_cell_length_c     10.99306
_cell_angle_alpha  61.50465
_cell_angle_beta   80.66761
_cell_angle_gamma  80.66761
_cell_volume       371.85959
_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 0.89247 0.10753 0.10753 1.00000
  Nd2 Nd 0.10753 0.89247 0.89247 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.67043 0.09098 0.56816 1.00000
  Y2 Y 0.32957 0.43184 0.90902 1.00000
  Y3 Y 0.32957 0.90902 0.43184 1.00000
  Y4 Y 0.67043 0.56816 0.09098 1.00000
  Ho1 Ho 0.77547 0.72453 0.72453 1.00000
  Ho2 Ho 0.22453 0.27547 0.27547 1.00000
  Ho3 Ho 0.50000 0.79180 0.20820 1.00000
  Ho4 Ho 0.50000 0.20820 0.79180 1.00000
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