Navigation

HEAS Data Platform · Materials Science Database

Pr4Mg2Zn

Alexandria ALEX

Alex-ID: agm006012779 · Space group: R-3m (#166)

Basic Information

Formula
Pr4Mg2Zn
Alex-ID
agm006012779
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
221.14
ų
Cell a
5.4063
Å
Cell b
5.4063
Å
Cell c
9.2774
Å
α angle
73.06
°
β angle
73.06
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Mg2Zn
Pr
4.00 · 57.1%
Mg
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1897
eV/atom
Formation energy
0.0405
eV/atom
Corrected total energy
-23.3198
eV
Raw total energy
-23.3198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
11.1495
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

Pr3MgZn2 PrMg Pr

Computed at

2023-10-13 18:52:33

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: agm006012779).

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 agm006012779
data_agm006012779
_cell_length_a     5.40633
_cell_length_b     5.40633
_cell_length_c     9.27741
_cell_angle_alpha  73.05998
_cell_angle_beta   73.05998
_cell_angle_gamma  60.00000
_cell_volume       221.14445
_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
  Pr1 Pr 0.87444 0.87444 0.37668 1.00000
  Pr2 Pr 0.12556 0.12556 0.62332 1.00000
  Pr3 Pr 0.62298 0.62298 0.13105 1.00000
  Pr4 Pr 0.37702 0.37702 0.86895 1.00000
  Mg1 Mg 0.74725 0.74725 0.75824 1.00000
  Mg2 Mg 0.25275 0.25275 0.24176 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
Get direct link