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Pr8Nd6H

Alexandria ALEX

Alex-ID: agm071905935 · Space group: P1 (#1)

Basic Information

Formula
Pr8Nd6H
Alex-ID
agm071905935
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
524.26
ų
Cell a
8.2366
Å
Cell b
8.1341
Å
Cell c
8.2469
Å
α angle
95.75
°
β angle
90.13
°
γ angle
107.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Nd6H
Pr
8.00 · 53.3%
Nd
6.00 · 40.0%
H
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1303
eV/atom
Formation energy
0.0578
eV/atom
Corrected total energy
-69.2789
eV
Raw total energy
-69.2789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.6488
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB6C8_451_spg148

Decomposition

PrNd2 PrNd3H8 Pr

Computed at

2024-10-06 12:03:57.871230

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: agm071905935).

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 agm071905935
data_agm071905935
_cell_length_a     8.23663
_cell_length_b     8.13407
_cell_length_c     8.24688
_cell_angle_alpha  95.75161
_cell_angle_beta   90.13500
_cell_angle_gamma  107.40580
_cell_volume       524.26071
_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 0.20441 0.16364 0.06792 1.00000
  Pr2 Pr 0.81057 0.82092 0.93775 1.00000
  Pr3 Pr 0.00651 0.15803 0.67565 1.00000
  Pr4 Pr 0.81011 0.15726 0.26320 1.00000
  Pr5 Pr 0.40915 0.82316 0.13390 1.00000
  Pr6 Pr 0.00600 0.82327 0.33877 1.00000
  Pr7 Pr 0.20714 0.82441 0.73260 1.00000
  Pr8 Pr 0.60994 0.15621 0.87187 1.00000
  Nd1 Nd 0.60238 0.49017 0.20803 1.00000
  Nd2 Nd 0.21041 0.49157 0.40449 1.00000
  Nd3 Nd 0.40525 0.15588 0.46698 1.00000
  Nd4 Nd 0.41002 0.49055 0.79784 1.00000
  Nd5 Nd 0.80279 0.48860 0.59832 1.00000
  Nd6 Nd 0.60761 0.82513 0.53607 1.00000
  H1 H 0.89773 0.13119 0.96661 1.00000
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