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Nd3Y5Ho4

Alexandria ALEX

Alex-ID: agm005694133 · Space group: P-1 (#2)

Basic Information

Formula
Nd3Y5Ho4
Alex-ID
agm005694133
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
389.76
ų
Cell a
7.1655
Å
Cell b
15.5861
Å
Cell c
17.8657
Å
α angle
160.12
°
β angle
45.67
°
γ angle
143.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y5Ho4
Nd
3.00 · 25.0%
Y
5.00 · 41.7%
Ho
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0272
eV/atom
Formation energy
0.0206
eV/atom
Corrected total energy
-64.6990
eV
Raw total energy
-64.6990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
17.0675
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C5_129_spg2

Decomposition

NdY2 Nd2Ho7 Y5Ho

Computed at

2023-06-29 14:57:41.199579

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: agm005694133).

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 agm005694133
data_agm005694133
_cell_length_a     7.16553
_cell_length_b     15.58609
_cell_length_c     17.86571
_cell_angle_alpha  160.11848
_cell_angle_beta   45.67083
_cell_angle_gamma  143.33297
_cell_volume       389.76203
_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 0.58642 0.16920 0.33404 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.41358 0.83080 0.66596 1.00000
  Y1 Y 0.33410 0.66748 0.83288 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.74756 0.50088 0.00108 1.00000
  Y4 Y 0.25244 0.49912 0.99892 1.00000
  Y5 Y 0.66590 0.33252 0.16712 1.00000
  Ho1 Ho 0.91717 0.83311 0.66602 1.00000
  Ho2 Ho 0.83499 0.66705 0.83359 1.00000
  Ho3 Ho 0.16501 0.33295 0.16641 1.00000
  Ho4 Ho 0.08283 0.16689 0.33398 1.00000
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