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Pm2PrNdZn4

Alexandria ALEX

Alex-ID: agm034251069 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pm2PrNdZn4
Alex-ID
agm034251069
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
198.63
ų
Cell a
9.0099
Å
Cell b
9.0099
Å
Cell c
9.0099
Å
α angle
33.52
°
β angle
33.52
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2PrNdZn4
Pm
2.00 · 25.0%
Pr
1.00 · 12.5%
Nd
1.00 · 12.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0032
eV/atom
Formation energy
-0.3066
eV/atom
Corrected total energy
-26.6236
eV
Raw total energy
-26.6236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.8869
Total magnetisation
0.0016
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

PrNdZn2 PmPr2Zn3 Pm2NdZn3

Computed at

2024-11-01 11:38:31.446674

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: agm034251069).

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 agm034251069
data_agm034251069
_cell_length_a     9.00993
_cell_length_b     9.00993
_cell_length_c     9.00993
_cell_angle_alpha  33.51671
_cell_angle_beta   33.51671
_cell_angle_gamma  33.51671
_cell_volume       198.62776
_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 0.75012 0.75012 0.75012 1.00000
  Pm2 Pm 0.24988 0.24988 0.24988 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.37553 0.37553 0.37553 1.00000
  Zn2 Zn 0.87441 0.87441 0.87441 1.00000
  Zn3 Zn 0.12559 0.12559 0.12559 1.00000
  Zn4 Zn 0.62447 0.62447 0.62447 1.00000
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