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PmPr4Zn

Alexandria ALEX

Alex-ID: agm003751664 · Space group: C2/c (#15)

Basic Information

Formula
PmPr4Zn
Alex-ID
agm003751664
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
391.28
ų
Cell a
6.4962
Å
Cell b
9.3889
Å
Cell c
8.3102
Å
α angle
114.69
°
β angle
100.26
°
γ angle
112.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr4Zn
Pm
2.00 · 16.7%
Pr
8.00 · 66.7%
Zn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-0.0014
eV/atom
Corrected total energy
-50.3459
eV
Raw total energy
-50.3459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
17.1494
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_1422_spg15

Decomposition

Pm5PrZn6 Pm3PrZn2 Pr

Computed at

2022-04-19 11:39:53.255286

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: agm003751664).

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 agm003751664
data_agm003751664
_cell_length_a     6.49623
_cell_length_b     9.38888
_cell_length_c     8.31024
_cell_angle_alpha  114.69000
_cell_angle_beta   100.26061
_cell_angle_gamma  112.12215
_cell_volume       391.28144
_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 0.34409 0.59409 0.18818 1.00000
  Pm2 Pm 0.65591 0.40591 0.81182 1.00000
  Pr1 Pr 0.04161 0.16757 0.78005 1.00000
  Pr2 Pr 0.76667 0.71511 0.63834 1.00000
  Pr3 Pr 0.23844 0.61248 0.78005 1.00000
  Pr4 Pr 0.37167 0.92324 0.63834 1.00000
  Pr5 Pr 0.62833 0.07676 0.36166 1.00000
  Pr6 Pr 0.76156 0.38752 0.21995 1.00000
  Pr7 Pr 0.23333 0.28489 0.36166 1.00000
  Pr8 Pr 0.95839 0.83243 0.21995 1.00000
  Zn1 Zn 0.25075 0.00075 0.00150 1.00000
  Zn2 Zn 0.74925 0.99925 0.99850 1.00000
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