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Pm4Pr5Nd3

Alexandria ALEX

Alex-ID: agm005697454 · Space group: P-1 (#2)

Basic Information

Formula
Pm4Pr5Nd3
Alex-ID
agm005697454
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
424.89
ų
Cell a
7.3598
Å
Cell b
11.6608
Å
Cell c
13.3018
Å
α angle
151.31
°
β angle
56.38
°
γ angle
129.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Pr5Nd3
Pm
4.00 · 33.3%
Pr
5.00 · 41.7%
Nd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
0.0147
eV/atom
Corrected total energy
-57.0624
eV
Raw total energy
-57.0624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
19.2644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_119_spg2

Decomposition

PrNd2 Pr Pm2Nd

Computed at

2023-06-30 23:28:46.700958

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: agm005697454).

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 agm005697454
data_agm005697454
_cell_length_a     7.35984
_cell_length_b     11.66080
_cell_length_c     13.30177
_cell_angle_alpha  151.30620
_cell_angle_beta   56.38373
_cell_angle_gamma  129.17701
_cell_volume       424.88884
_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 0.91676 0.83265 0.66672 1.00000
  Pm2 Pm 0.83504 0.66802 0.83331 1.00000
  Pm3 Pm 0.16496 0.33198 0.16669 1.00000
  Pm4 Pm 0.08324 0.16735 0.33328 1.00000
  Pr1 Pr 0.33433 0.66672 0.83262 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.74940 0.50024 0.00007 1.00000
  Pr4 Pr 0.25060 0.49976 0.99993 1.00000
  Pr5 Pr 0.66567 0.33328 0.16738 1.00000
  Nd1 Nd 0.58537 0.16764 0.33342 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.41463 0.83236 0.66658 1.00000
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