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Nd8P5H

Alexandria ALEX

Alex-ID: agm006576564 · Space group: I-4 (#82)

Basic Information

Formula
Nd8P5H
Alex-ID
agm006576564
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
387.64
ų
Cell a
8.0004
Å
Cell b
8.0004
Å
Cell c
8.0004
Å
α angle
105.41
°
β angle
105.41
°
γ angle
117.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8P5H
Nd
8.00 · 57.1%
P
5.00 · 35.7%
H
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1927
eV/atom
Formation energy
-0.9931
eV/atom
Corrected total energy
-82.3713
eV
Raw total energy
-82.3713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3165
Total magnetisation
0.9920
μB

Additional Information

Prototype ID

AB5C8_62_spg71

Decomposition

Nd6P5 Nd NdH2

Computed at

2024-03-01 23:30:26.461279

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: agm006576564).

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 agm006576564
data_agm006576564
_cell_length_a     8.00038
_cell_length_b     8.00038
_cell_length_c     8.00038
_cell_angle_alpha  105.40790
_cell_angle_beta   105.40790
_cell_angle_gamma  117.94487
_cell_volume       387.64015
_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 0.59678 0.30243 0.20069 1.00000
  Nd2 Nd 0.69757 0.89826 0.29434 1.00000
  Nd3 Nd 0.15776 0.37957 0.31510 1.00000
  Nd4 Nd 0.62043 0.93553 0.77818 1.00000
  Nd5 Nd 0.15735 0.84224 0.22182 1.00000
  Nd6 Nd 0.60391 0.40322 0.70566 1.00000
  Nd7 Nd 0.10174 0.39609 0.79931 1.00000
  Nd8 Nd 0.06447 0.84265 0.68490 1.00000
  P1 P 0.37418 0.84584 0.98173 1.00000
  P2 P 0.15416 0.13589 0.52834 1.00000
  P3 P 0.86411 0.39245 0.01827 1.00000
  P4 P 0.00000 0.00000 0.00000 1.00000
  P5 P 0.60755 0.62582 0.47166 1.00000
  H1 H 0.75000 0.25000 0.50000 1.00000
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