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Pm(Pr2Nd)3

Alexandria ALEX

Alex-ID: agm005969939 · Space group: R-3 (#148)

Basic Information

Formula
Pm(Pr2Nd)3
Alex-ID
agm005969939
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
361.59
ų
Cell a
10.1798
Å
Cell b
10.1798
Å
Cell c
7.1257
Å
α angle
44.41
°
β angle
44.41
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(Pr2Nd)3
Pm
1.00 · 10.0%
Pr
6.00 · 60.0%
Nd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.2211
eV/atom
Formation energy
0.2205
eV/atom
Corrected total energy
-45.5662
eV
Raw total energy
-45.5662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

PrNd2 Pr Pm2Nd

Computed at

2023-09-20 11:20:03

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: agm005969939).

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 agm005969939
data_agm005969939
_cell_length_a     10.17984
_cell_length_b     10.17984
_cell_length_c     7.12572
_cell_angle_alpha  44.41396
_cell_angle_beta   44.41397
_cell_angle_gamma  60.00001
_cell_volume       361.58507
_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 0.85003 0.85003 0.44991 1.00000
  Pr1 Pr 0.92567 0.60053 0.20000 1.00000
  Pr2 Pr 0.27380 0.92567 0.20000 1.00000
  Pr3 Pr 0.60053 0.27380 0.20000 1.00000
  Pr4 Pr 0.09960 0.42599 0.70036 1.00000
  Pr5 Pr 0.77405 0.09960 0.70036 1.00000
  Pr6 Pr 0.42599 0.77405 0.70036 1.00000
  Nd1 Nd 0.35006 0.35006 0.94982 1.00000
  Nd2 Nd 0.60046 0.60046 0.19863 1.00000
  Nd3 Nd 0.09981 0.09981 0.70056 1.00000
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