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Pm3PrZn4

Alexandria ALEX

Alex-ID: agm040220692 · Space group: R-3m (#166)

Basic Information

Formula
Pm3PrZn4
Alex-ID
agm040220692
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
197.54
ų
Cell a
8.9952
Å
Cell b
8.9952
Å
Cell c
8.9952
Å
α angle
33.51
°
β angle
33.51
°
γ angle
33.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3PrZn4
Pm
3.00 · 37.5%
Pr
1.00 · 12.5%
Zn
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.3090
eV/atom
Corrected total energy
-26.6209
eV
Raw total energy
-26.6209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.0358
Total magnetisation
0.0028
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

Pm5PrZn6 PmPr2Zn3

Computed at

2024-10-16 02:38:34.054866

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: agm040220692).

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 agm040220692
data_agm040220692
_cell_length_a     8.99525
_cell_length_b     8.99525
_cell_length_c     8.99525
_cell_angle_alpha  33.50553
_cell_angle_beta   33.50553
_cell_angle_gamma  33.50553
_cell_volume       197.53827
_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 0.75033 0.75033 0.75033 1.00000
  Pm2 Pm 0.24967 0.24967 0.24967 1.00000
  Pm3 Pm 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.37594 0.37594 0.37594 1.00000
  Zn2 Zn 0.87407 0.87407 0.87407 1.00000
  Zn3 Zn 0.12593 0.12593 0.12593 1.00000
  Zn4 Zn 0.62406 0.62406 0.62406 1.00000
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