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Pm2Pr8Nd

Alexandria ALEX

Alex-ID: agm003517596 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr8Nd
Alex-ID
agm003517596
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.34
ų
Cell a
6.8432
Å
Cell b
10.5692
Å
Cell c
10.5692
Å
α angle
38.13
°
β angle
59.75
°
γ angle
59.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr8Nd
Pm
2.00 · 18.2%
Pr
8.00 · 72.7%
Nd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1538
eV/atom
Formation energy
0.1528
eV/atom
Corrected total energy
-50.8640
eV
Raw total energy
-50.8640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6722
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_286_spg12

Decomposition

Pr Pm2Nd

Computed at

2022-03-17 06:43:53.564511

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: agm003517596).

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 agm003517596
data_agm003517596
_cell_length_a     6.84321
_cell_length_b     10.56917
_cell_length_c     10.56917
_cell_angle_alpha  38.12806
_cell_angle_beta   59.74861
_cell_angle_gamma  59.74861
_cell_volume       399.34029
_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 0.58918 0.80096 0.80096 1.00000
  Pm2 Pm 0.41082 0.19904 0.19904 1.00000
  Pr1 Pr 0.23382 0.35013 0.82528 1.00000
  Pr2 Pr 0.76618 0.17472 0.64987 1.00000
  Pr3 Pr 0.17140 0.75552 0.75552 1.00000
  Pr4 Pr 0.82860 0.24448 0.24448 1.00000
  Pr5 Pr 0.23382 0.82528 0.35013 1.00000
  Pr6 Pr 0.76618 0.64987 0.17472 1.00000
  Pr7 Pr 0.72998 0.59232 0.59232 1.00000
  Pr8 Pr 0.27002 0.40768 0.40768 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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