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Pm4Pr10Nd

Alexandria ALEX

Alex-ID: agm006004064 · Space group: I4/m (#87)

Basic Information

Formula
Pm4Pr10Nd
Alex-ID
agm006004064
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
584.79
ų
Cell a
6.9550
Å
Cell b
9.8069
Å
Cell c
9.8069
Å
α angle
82.78
°
β angle
69.23
°
γ angle
69.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm4Pr10Nd
Pm
4.00 · 26.7%
Pr
10.00 · 66.7%
Nd
1.00 · 6.7%

Energy & Stability

Energy above hull
0.5039
eV/atom
Formation energy
0.5026
eV/atom
Corrected total energy
-64.0757
eV
Raw total energy
-64.0757
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.9371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_70_spg87

Decomposition

Pm2Pr Pr Pm2Nd

Computed at

2023-08-08 14:07:22.507609

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: agm006004064).

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 agm006004064
data_agm006004064
_cell_length_a     6.95503
_cell_length_b     9.80689
_cell_length_c     9.80689
_cell_angle_alpha  82.77646
_cell_angle_beta   69.23110
_cell_angle_gamma  69.23111
_cell_volume       584.79218
_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 0.43344 0.89047 0.24265 1.00000
  Pm2 Pm 0.67609 0.75735 0.89047 1.00000
  Pm3 Pm 0.32391 0.24265 0.10953 1.00000
  Pm4 Pm 0.56656 0.10953 0.75735 1.00000
  Pr1 Pr 0.25000 0.50000 0.50000 1.00000
  Pr2 Pr 0.62642 0.41864 0.83797 1.00000
  Pr3 Pr 0.95494 0.16203 0.41864 1.00000
  Pr4 Pr 0.53561 0.83797 0.58136 1.00000
  Pr5 Pr 0.88303 0.58136 0.16203 1.00000
  Pr6 Pr 0.37358 0.58136 0.16203 1.00000
  Pr7 Pr 0.75000 0.50000 0.50000 1.00000
  Pr8 Pr 0.11697 0.41864 0.83797 1.00000
  Pr9 Pr 0.46439 0.16203 0.41864 1.00000
  Pr10 Pr 0.04506 0.83797 0.58136 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
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