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Pm2Pr3Nd8

Alexandria ALEX

Alex-ID: agm005609189 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr3Nd8
Alex-ID
agm005609189
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
463.94
ų
Cell a
6.2917
Å
Cell b
11.9766
Å
Cell c
8.9952
Å
α angle
131.74
°
β angle
72.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr3Nd8
Pm
2.00 · 15.4%
Pr
3.00 · 23.1%
Nd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1503
eV/atom
Formation energy
0.1493
eV/atom
Corrected total energy
-60.0906
eV
Raw total energy
-60.0906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.4430
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

PrNd2 Nd Pm2Nd

Computed at

2023-06-16 06:29:07.265897

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: agm005609189).

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 agm005609189
data_agm005609189
_cell_length_a     6.29165
_cell_length_b     11.97656
_cell_length_c     8.99519
_cell_angle_alpha  131.73757
_cell_angle_beta   72.71198
_cell_angle_gamma  90.00000
_cell_volume       463.94217
_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 0.65008 0.71152 0.42305 1.00000
  Pm2 Pm 0.34992 0.28848 0.57695 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 1.00000 0.24173 0.00000 1.00000
  Pr3 Pr 0.00000 0.75827 1.00000 1.00000
  Nd1 Nd 0.78214 0.44541 0.89082 1.00000
  Nd2 Nd 0.21786 0.55459 0.10918 1.00000
  Nd3 Nd 0.05154 0.84483 0.68966 1.00000
  Nd4 Nd 0.94846 0.15517 0.31034 1.00000
  Nd5 Nd 0.32430 0.91702 0.34732 1.00000
  Nd6 Nd 0.32430 0.43030 0.34732 1.00000
  Nd7 Nd 0.67570 0.56970 0.65268 1.00000
  Nd8 Nd 0.67570 0.08298 0.65268 1.00000
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