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Pr4Nd8H

Alexandria ALEX

Alex-ID: agm098075367 · Space group: P6/mmm (#191)

Basic Information

Formula
Pr4Nd8H
Alex-ID
agm098075367
Elements
3
Sites
13
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
446.65
ų
Cell a
11.5337
Å
Cell b
11.5337
Å
Cell c
3.8762
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Nd8H
Pr
4.00 · 30.8%
Nd
8.00 · 61.5%
H
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2081
eV/atom
Formation energy
0.1243
eV/atom
Corrected total energy
-58.9383
eV
Raw total energy
-58.9383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1312
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_799_spg65

Decomposition

PrNd2 PrNd3H8 Pr

Computed at

2025-06-16 02:07:49

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: agm098075367).

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 agm098075367
data_agm098075367
_cell_length_a     11.53372
_cell_length_b     11.53372
_cell_length_c     3.87625
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97925
_cell_volume       446.65454
_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
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.33303 0.66697 0.00000 1.00000
  Nd2 Nd 0.83411 0.66702 0.00000 1.00000
  Nd3 Nd 0.83335 0.16665 0.00000 1.00000
  Nd4 Nd 0.33298 0.16589 0.00000 1.00000
  Nd5 Nd 0.66702 0.83411 0.00000 1.00000
  Nd6 Nd 0.16665 0.83335 0.00000 1.00000
  Nd7 Nd 0.16589 0.33298 0.00000 1.00000
  Nd8 Nd 0.66697 0.33303 0.00000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
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