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Nd3Y3Ho8

Alexandria ALEX

Alex-ID: agm005690159 · Space group: Immm (#71)

Basic Information

Formula
Nd3Y3Ho8
Alex-ID
agm005690159
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
459.94
ų
Cell a
5.6503
Å
Cell b
9.6735
Å
Cell c
9.6735
Å
α angle
101.39
°
β angle
73.02
°
γ angle
73.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y3Ho8
Nd
3.00 · 21.4%
Y
3.00 · 21.4%
Ho
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1165
eV/atom
Formation energy
0.1115
eV/atom
Corrected total energy
-68.7731
eV
Raw total energy
-68.7731
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
23.3326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

NdY2 Nd2Ho7 Y5Ho

Computed at

2023-06-29 11:41:35.656494

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: agm005690159).

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 agm005690159
data_agm005690159
_cell_length_a     5.65029
_cell_length_b     9.67347
_cell_length_c     9.67347
_cell_angle_alpha  101.38986
_cell_angle_beta   73.01866
_cell_angle_gamma  73.01866
_cell_volume       459.93964
_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 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 1.00000 0.81591 0.18409 1.00000
  Nd3 Nd 0.00000 0.18409 0.81591 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.79730 0.20276 0.20276 1.00000
  Y3 Y 0.20270 0.79724 0.79724 1.00000
  Ho1 Ho 0.65994 0.11794 0.56188 1.00000
  Ho2 Ho 0.34006 0.88206 0.43812 1.00000
  Ho3 Ho 0.65994 0.56188 0.11794 1.00000
  Ho4 Ho 0.34006 0.43812 0.88206 1.00000
  Ho5 Ho 0.84310 0.75990 0.55423 1.00000
  Ho6 Ho 0.15690 0.24010 0.44577 1.00000
  Ho7 Ho 0.84310 0.55423 0.75990 1.00000
  Ho8 Ho 0.15690 0.44577 0.24010 1.00000
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