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Nd2YHo4

Alexandria ALEX

Alex-ID: agm014272863 · Space group: R3m (#160)

Basic Information

Formula
Nd2YHo4
Alex-ID
agm014272863
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
229.91
ų
Cell a
19.9152
Å
Cell b
19.9152
Å
Cell c
19.9152
Å
α angle
10.55
°
β angle
10.55
°
γ angle
10.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2YHo4
Nd
2.00 · 28.6%
Y
1.00 · 14.3%
Ho
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0350
eV/atom
Formation energy
0.0300
eV/atom
Corrected total energy
-34.1121
eV
Raw total energy
-34.1121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4202
Total magnetisation
0.0679
μB

Additional Information

Prototype ID

AB2C4_847_spg8

Decomposition

Nd3(Y2Ho)2 Nd3(YHo2)2 Nd2Ho7

Computed at

2025-04-19 21:31:02

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: agm014272863).

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 agm014272863
data_agm014272863
_cell_length_a     19.91517
_cell_length_b     19.91517
_cell_length_c     19.91517
_cell_angle_alpha  10.54882
_cell_angle_beta   10.54882
_cell_angle_gamma  10.54882
_cell_volume       229.90975
_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 0.14290 0.14290 0.14290 1.00000
  Nd2 Nd 0.04648 0.04648 0.04648 1.00000
  Y1 Y 0.95115 0.95115 0.95115 1.00000
  Ho1 Ho 0.85786 0.85786 0.85786 1.00000
  Ho2 Ho 0.33139 0.33139 0.33139 1.00000
  Ho3 Ho 0.76118 0.76118 0.76118 1.00000
  Ho4 Ho 0.23735 0.23735 0.23735 1.00000
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