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PmPr8Nd3

Alexandria ALEX

Alex-ID: agm005957789 · Space group: I-42m (#121)

Basic Information

Formula
PmPr8Nd3
Alex-ID
agm005957789
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
468.33
ų
Cell a
8.6216
Å
Cell b
8.6215
Å
Cell c
8.6215
Å
α angle
94.25
°
β angle
117.58
°
γ angle
117.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr8Nd3
Pm
1.00 · 8.3%
Pr
8.00 · 66.7%
Nd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.5310
eV/atom
Formation energy
0.5305
eV/atom
Corrected total energy
-50.9728
eV
Raw total energy
-50.9728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
18.0184
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

AB3C8_331_spg121

Decomposition

PrNd2 Pr Pm2Nd

Computed at

2023-09-08 17:20:53.038446

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: agm005957789).

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 agm005957789
data_agm005957789
_cell_length_a     8.62158
_cell_length_b     8.62155
_cell_length_c     8.62146
_cell_angle_alpha  94.24677
_cell_angle_beta   117.57939
_cell_angle_gamma  117.57954
_cell_volume       468.33070
_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
  Pm1 Pm 0.00001 0.00001 0.00000 1.00000
  Pr1 Pr 0.49859 0.24756 0.24757 1.00000
  Pr2 Pr 0.50142 0.74898 0.74899 1.00000
  Pr3 Pr 0.99998 0.75242 0.25101 1.00000
  Pr4 Pr 0.99998 0.25101 0.75242 1.00000
  Pr5 Pr 0.24679 0.37279 0.37279 1.00000
  Pr6 Pr 0.75321 0.12600 0.12600 1.00000
  Pr7 Pr 0.00000 0.62721 0.87400 1.00000
  Pr8 Pr 0.00001 0.87400 0.62721 1.00000
  Nd1 Nd 0.50000 0.75000 0.25000 1.00000
  Nd2 Nd 0.50000 0.25000 0.75000 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
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