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Nd3YHo

Alexandria ALEX

Alex-ID: agm003705307 · Space group: R-3 (#148)

Basic Information

Formula
Nd3YHo
Alex-ID
agm003705307
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
360.48
ų
Cell a
6.8408
Å
Cell b
6.8408
Å
Cell c
9.7321
Å
α angle
69.42
°
β angle
69.42
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3YHo
Nd
6.00 · 60.0%
Y
2.00 · 20.0%
Ho
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2751
eV/atom
Formation energy
0.2712
eV/atom
Corrected total energy
-48.0056
eV
Raw total energy
-48.0056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
17.5363
Total magnetisation
0.0734
μB

Additional Information

Prototype ID

ABC3_1691_spg148

Decomposition

Nd3(Y2Ho)2 Nd3(YHo2)2 Nd

Computed at

2022-04-18 03:59:16.514708

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: agm003705307).

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 agm003705307
data_agm003705307
_cell_length_a     6.84084
_cell_length_b     6.84084
_cell_length_c     9.73209
_cell_angle_alpha  69.42348
_cell_angle_beta   69.42348
_cell_angle_gamma  60.00000
_cell_volume       360.47765
_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 0.22568 0.25417 0.77535 1.00000
  Nd2 Nd 0.74480 0.22568 0.77535 1.00000
  Nd3 Nd 0.74583 0.25520 0.22465 1.00000
  Nd4 Nd 0.25520 0.77432 0.22465 1.00000
  Nd5 Nd 0.77432 0.74583 0.22465 1.00000
  Nd6 Nd 0.25417 0.74480 0.77535 1.00000
  Y1 Y 0.18572 0.18572 0.44284 1.00000
  Y2 Y 0.81428 0.81428 0.55716 1.00000
  Ho1 Ho 0.30437 0.30437 0.08689 1.00000
  Ho2 Ho 0.69563 0.69563 0.91311 1.00000
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