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Pm2Pr5Nd3

Alexandria ALEX

Alex-ID: agm005598962 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Pr5Nd3
Alex-ID
agm005598962
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.39
ų
Cell a
6.1444
Å
Cell b
5.7389
Å
Cell c
15.7099
Å
α angle
50.89
°
β angle
78.72
°
γ angle
57.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Pr5Nd3
Pm
2.00 · 20.0%
Pr
5.00 · 50.0%
Nd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
0.1053
eV/atom
Corrected total energy
-46.6850
eV
Raw total energy
-46.6850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
22.0648
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_327_spg12

Decomposition

PrNd2 Pr Pm2Nd

Computed at

2023-06-25 05:13:17.664293

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: agm005598962).

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 agm005598962
data_agm005598962
_cell_length_a     6.14439
_cell_length_b     5.73885
_cell_length_c     15.70986
_cell_angle_alpha  50.88601
_cell_angle_beta   78.72266
_cell_angle_gamma  57.63355
_cell_volume       354.39153
_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 0.40071 0.99752 0.20106 1.00000
  Pm2 Pm 0.59929 0.00248 0.79894 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.19964 0.00209 0.59863 1.00000
  Pr3 Pr 0.80036 0.99791 0.40137 1.00000
  Pr4 Pr 0.69954 0.50037 0.10055 1.00000
  Pr5 Pr 0.30046 0.49963 0.89945 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.09914 0.50352 0.29820 1.00000
  Nd3 Nd 0.90086 0.49648 0.70180 1.00000
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