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Nd8Y4H

Alexandria ALEX

Alex-ID: agm098192004 · Space group: P6/mmm (#191)

Basic Information

Formula
Nd8Y4H
Alex-ID
agm098192004
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
423.37
ų
Cell a
11.4165
Å
Cell b
11.4165
Å
Cell c
3.7395
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8Y4H
Nd
8.00 · 61.5%
Y
4.00 · 30.8%
H
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
0.0801
eV/atom
Corrected total energy
-66.2291
eV
Raw total energy
-66.2291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.8038
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

NdY2 YH2 Nd

Computed at

2025-06-16 02:12:53

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: agm098192004).

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 agm098192004
data_agm098192004
_cell_length_a     11.41654
_cell_length_b     11.41654
_cell_length_c     3.73946
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.69923
_cell_volume       423.36665
_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 0.33442 0.66558 0.00000 1.00000
  Nd2 Nd 0.83563 0.66814 0.00000 1.00000
  Nd3 Nd 0.83240 0.16760 0.00000 1.00000
  Nd4 Nd 0.33186 0.16437 0.00000 1.00000
  Nd5 Nd 0.66814 0.83563 0.00000 1.00000
  Nd6 Nd 0.16760 0.83240 0.00000 1.00000
  Nd7 Nd 0.16437 0.33186 0.00000 1.00000
  Nd8 Nd 0.66558 0.33442 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.50000 0.00000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
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