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Pm3PrNd6

Alexandria ALEX

Alex-ID: agm005969931 · Space group: R32 (#155)

Basic Information

Formula
Pm3PrNd6
Alex-ID
agm005969931
Elements
3
Sites
10
Space group
R32 (#155)
Crystal system
trigonal
Volume
355.10
ų
Cell a
10.1246
Å
Cell b
10.1246
Å
Cell c
7.0830
Å
α angle
44.38
°
β angle
44.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3PrNd6
Pm
3.00 · 30.0%
Pr
1.00 · 10.0%
Nd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2329
eV/atom
Formation energy
0.2313
eV/atom
Corrected total energy
-45.3575
eV
Raw total energy
-45.3575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
19.4652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_299_spg146

Decomposition

PrNd2 Nd Pm2Nd

Computed at

2023-09-20 14:48:43

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: agm005969931).

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 agm005969931
data_agm005969931
_cell_length_a     10.12458
_cell_length_b     10.12458
_cell_length_c     7.08303
_cell_angle_alpha  44.38083
_cell_angle_beta   44.38083
_cell_angle_gamma  60.00000
_cell_volume       355.09841
_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 0.40028 0.40028 0.79917 1.00000
  Pm2 Pm 0.64873 0.64873 0.05382 1.00000
  Pm3 Pm 0.15205 0.15205 0.54384 1.00000
  Pr1 Pr 0.90019 0.90019 0.29942 1.00000
  Nd1 Nd 0.89963 0.57343 0.30068 1.00000
  Nd2 Nd 0.22626 0.89963 0.30068 1.00000
  Nd3 Nd 0.57343 0.22626 0.30068 1.00000
  Nd4 Nd 0.07458 0.39960 0.80057 1.00000
  Nd5 Nd 0.72525 0.07458 0.80057 1.00000
  Nd6 Nd 0.39960 0.72525 0.80057 1.00000
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