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PmPr3Nd8

Alexandria ALEX

Alex-ID: agm005957780 · Space group: I-42m (#121)

Basic Information

Formula
PmPr3Nd8
Alex-ID
agm005957780
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
463.13
ų
Cell a
8.5835
Å
Cell b
8.5835
Å
Cell c
8.5835
Å
α angle
94.56
°
β angle
117.40
°
γ angle
117.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr3Nd8
Pm
1.00 · 8.3%
Pr
3.00 · 25.0%
Nd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.5372
eV/atom
Formation energy
0.5366
eV/atom
Corrected total energy
-50.8422
eV
Raw total energy
-50.8422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
17.7615
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB3C8_331_spg121

Decomposition

PrNd2 Nd Pm2Nd

Computed at

2023-09-12 09:14:56

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: agm005957780).

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 agm005957780
data_agm005957780
_cell_length_a     8.58348
_cell_length_b     8.58347
_cell_length_c     8.58348
_cell_angle_alpha  94.55876
_cell_angle_beta   117.40379
_cell_angle_gamma  117.40391
_cell_volume       463.13349
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.75000 0.25000 1.00000
  Pr2 Pr 0.50000 0.25000 0.75000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.49720 0.24527 0.24527 1.00000
  Nd2 Nd 0.50280 0.74807 0.74807 1.00000
  Nd3 Nd 1.00000 0.75473 0.25193 1.00000
  Nd4 Nd 0.00000 0.25193 0.75473 1.00000
  Nd5 Nd 0.24643 0.37187 0.37187 1.00000
  Nd6 Nd 0.75357 0.12544 0.12544 1.00000
  Nd7 Nd 0.00000 0.62813 0.87456 1.00000
  Nd8 Nd 1.00000 0.87456 0.62813 1.00000
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