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Pm2Pr3Nd

Alexandria ALEX

Alex-ID: agm036775641 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr3Nd
Alex-ID
agm036775641
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
425.01
ų
Cell a
8.2306
Å
Cell b
8.2306
Å
Cell c
10.4421
Å
α angle
89.97
°
β angle
90.03
°
γ angle
143.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr3Nd
Pm
4.00 · 33.3%
Pr
6.00 · 50.0%
Nd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0171
eV/atom
Formation energy
0.0154
eV/atom
Corrected total energy
-57.0659
eV
Raw total energy
-57.0659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5017
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1135_spg12

Decomposition

Pr Pm2Nd

Computed at

2025-04-15 08:21:48

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: agm036775641).

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 agm036775641
data_agm036775641
_cell_length_a     8.23055
_cell_length_b     8.23055
_cell_length_c     10.44214
_cell_angle_alpha  89.97477
_cell_angle_beta   90.02523
_cell_angle_gamma  143.07073
_cell_volume       425.00906
_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 0.91727 0.08273 0.12387 1.00000
  Pm2 Pm 0.08273 0.91727 0.87613 1.00000
  Pm3 Pm 0.58259 0.41741 0.12385 1.00000
  Pm4 Pm 0.41741 0.58259 0.87615 1.00000
  Pr1 Pr 0.08285 0.91715 0.37386 1.00000
  Pr2 Pr 0.91715 0.08285 0.62614 1.00000
  Pr3 Pr 0.75020 0.24980 0.37416 1.00000
  Pr4 Pr 0.24980 0.75020 0.62584 1.00000
  Pr5 Pr 0.74987 0.25013 0.87590 1.00000
  Pr6 Pr 0.25013 0.74987 0.12410 1.00000
  Nd1 Nd 0.41694 0.58306 0.37386 1.00000
  Nd2 Nd 0.58306 0.41694 0.62614 1.00000
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