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PmPr12Nd5

Alexandria ALEX

Alex-ID: agm062521981 · Space group: C2/m (#12)

Basic Information

Formula
PmPr12Nd5
Alex-ID
agm062521981
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
646.72
ų
Cell a
6.4339
Å
Cell b
6.4339
Å
Cell c
18.1625
Å
α angle
86.59
°
β angle
93.41
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr12Nd5
Pm
1.00 · 5.6%
Pr
12.00 · 66.7%
Nd
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
0.0083
eV/atom
Corrected total energy
-85.8695
eV
Raw total energy
-85.8695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
22.6662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_35_spg12

Decomposition

PrNd2 Pr Pm2Nd

Computed at

2025-02-25 23:51:51

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: agm062521981).

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 agm062521981
data_agm062521981
_cell_length_a     6.43386
_cell_length_b     6.43386
_cell_length_c     18.16254
_cell_angle_alpha  86.59218
_cell_angle_beta   93.40782
_cell_angle_gamma  60.03521
_cell_volume       646.72075
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.22208 0.77792 0.66594 1.00000
  Pr2 Pr 0.77792 0.22208 0.33406 1.00000
  Pr3 Pr 0.38899 0.61101 0.16632 1.00000
  Pr4 Pr 0.61101 0.38899 0.83368 1.00000
  Pr5 Pr 0.05595 0.27712 0.16633 1.00000
  Pr6 Pr 0.27712 0.05595 0.83367 1.00000
  Pr7 Pr 0.72288 0.94405 0.16633 1.00000
  Pr8 Pr 0.94405 0.72288 0.83367 1.00000
  Pr9 Pr 0.11131 0.55527 0.33408 1.00000
  Pr10 Pr 0.44473 0.88869 0.33408 1.00000
  Pr11 Pr 0.55527 0.11131 0.66592 1.00000
  Pr12 Pr 0.88869 0.44473 0.66592 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.16667 0.16667 0.50000 1.00000
  Nd3 Nd 0.83333 0.83333 0.50000 1.00000
  Nd4 Nd 0.66665 0.66665 0.00000 1.00000
  Nd5 Nd 0.33335 0.33335 0.00000 1.00000
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