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Pm2Pr2Nd5

Alexandria ALEX

Alex-ID: agm010021868 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr2Nd5
Alex-ID
agm010021868
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.74
ų
Cell a
6.3804
Å
Cell b
6.3804
Å
Cell c
15.1841
Å
α angle
69.48
°
β angle
69.48
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr2Nd5
Pm
2.00 · 22.2%
Pr
2.00 · 22.2%
Nd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0169
eV/atom
Formation energy
0.0156
eV/atom
Corrected total energy
-42.7906
eV
Raw total energy
-42.7906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_487_spg12

Decomposition

PrNd2 Pm2Nd

Computed at

2024-05-05 07:17:31.532599

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: agm010021868).

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 agm010021868
data_agm010021868
_cell_length_a     6.38040
_cell_length_b     6.38040
_cell_length_c     15.18414
_cell_angle_alpha  69.47747
_cell_angle_beta   69.47747
_cell_angle_gamma  33.53015
_cell_volume       317.73527
_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 0.44470 0.44470 0.22171 1.00000
  Pm2 Pm 0.55530 0.55530 0.77829 1.00000
  Pr1 Pr 0.66697 0.66697 0.33275 1.00000
  Pr2 Pr 0.33303 0.33303 0.66725 1.00000
  Nd1 Nd 0.77800 0.77800 0.88923 1.00000
  Nd2 Nd 0.22200 0.22200 0.11077 1.00000
  Nd3 Nd 0.88885 0.88885 0.44399 1.00000
  Nd4 Nd 0.11115 0.11115 0.55601 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
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