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PmPr3Nd2

Alexandria ALEX

Alex-ID: agm017201021 · Space group: P-31m (#162)

Basic Information

Formula
PmPr3Nd2
Alex-ID
agm017201021
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
428.13
ų
Cell a
6.4266
Å
Cell b
6.4266
Å
Cell c
11.9698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr3Nd2
Pm
2.00 · 16.7%
Pr
6.00 · 50.0%
Nd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
0.0080
eV/atom
Corrected total energy
-57.1990
eV
Raw total energy
-57.1990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
13.5115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4748_spg164

Decomposition

PrNd2 Pr Pm2Nd

Computed at

2025-03-23 07:00:37

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: agm017201021).

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 agm017201021
data_agm017201021
_cell_length_a     6.42661
_cell_length_b     6.42661
_cell_length_c     11.96978
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       428.13484
_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 0.33333 0.66667 0.00000 1.00000
  Pm2 Pm 0.66667 0.33333 0.00000 1.00000
  Pr1 Pr 0.00000 0.66630 0.24946 1.00000
  Pr2 Pr 0.66630 0.66630 0.75054 1.00000
  Pr3 Pr 0.00000 0.33370 0.75054 1.00000
  Pr4 Pr 0.66630 0.00000 0.24946 1.00000
  Pr5 Pr 0.33370 0.33370 0.24946 1.00000
  Pr6 Pr 0.33370 0.00000 0.75054 1.00000
  Nd1 Nd 0.66667 0.33333 0.50000 1.00000
  Nd2 Nd 0.33333 0.66667 0.50000 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.00000 0.00000 0.00000 1.00000
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