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Pm3Pr7Nd2

Alexandria ALEX

Alex-ID: agm005609078 · Space group: P2/m (#10)

Basic Information

Formula
Pm3Pr7Nd2
Alex-ID
agm005609078
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
429.64
ų
Cell a
3.6263
Å
Cell b
6.5965
Å
Cell c
18.5670
Å
α angle
75.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Pr7Nd2
Pm
3.00 · 25.0%
Pr
7.00 · 58.3%
Nd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0702
eV/atom
Formation energy
0.0689
eV/atom
Corrected total energy
-56.4570
eV
Raw total energy
-56.4570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
18.9191
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_115_spg10

Decomposition

PrNd2 Pr Pm2Nd

Computed at

2023-06-13 15:26:22.827741

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: agm005609078).

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 agm005609078
data_agm005609078
_cell_length_a     3.62630
_cell_length_b     6.59653
_cell_length_c     18.56702
_cell_angle_alpha  75.31613
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       429.63619
_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 0.50000 0.50000 0.00000 1.00000
  Pm2 Pm 0.00000 0.11470 0.33916 1.00000
  Pm3 Pm 0.00000 0.88530 0.66084 1.00000
  Pr1 Pr 0.50000 0.24029 0.50276 1.00000
  Pr2 Pr 0.50000 0.75971 0.49724 1.00000
  Pr3 Pr 0.00000 0.55931 0.16622 1.00000
  Pr4 Pr 0.00000 0.00000 0.00000 1.00000
  Pr5 Pr 0.00000 0.44069 0.83378 1.00000
  Pr6 Pr 0.50000 0.94256 0.83118 1.00000
  Pr7 Pr 0.50000 0.05744 0.16882 1.00000
  Nd1 Nd 0.50000 0.61356 0.33020 1.00000
  Nd2 Nd 0.50000 0.38644 0.66980 1.00000
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