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Nd5Y4Ho3

Alexandria ALEX

Alex-ID: agm011902191 · Space group: P-1 (#2)

Basic Information

Formula
Nd5Y4Ho3
Alex-ID
agm011902191
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
398.57
ų
Cell a
6.2915
Å
Cell b
7.2682
Å
Cell c
9.6751
Å
α angle
112.06
°
β angle
102.56
°
γ angle
90.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Y4Ho3
Nd
5.00 · 41.7%
Y
4.00 · 33.3%
Ho
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
0.0015
eV/atom
Corrected total energy
-63.4319
eV
Raw total energy
-63.4319
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
16.4153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_328_spg2

Decomposition

Nd3(Y2Ho)2 Nd3(YHo2)2 Nd

Computed at

2025-02-22 10:38:33

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: agm011902191).

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 agm011902191
data_agm011902191
_cell_length_a     6.29153
_cell_length_b     7.26825
_cell_length_c     9.67507
_cell_angle_alpha  112.06025
_cell_angle_beta   102.55534
_cell_angle_gamma  90.03216
_cell_volume       398.57406
_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 0.77784 0.41654 0.83461 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.99982 0.75023 0.50145 1.00000
  Nd4 Nd 0.00018 0.24977 0.49855 1.00000
  Nd5 Nd 0.22216 0.58346 0.16539 1.00000
  Y1 Y 0.71943 0.83439 0.16534 1.00000
  Y2 Y 0.77867 0.91806 0.83541 1.00000
  Y3 Y 0.22133 0.08194 0.16459 1.00000
  Y4 Y 0.28057 0.16561 0.83466 1.00000
  Ho1 Ho 0.27673 0.66873 0.83457 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.72327 0.33127 0.16543 1.00000
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