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Pr13Mg7Zn4

Alexandria ALEX

Alex-ID: agm008590976 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Pr13Mg7Zn4
Alex-ID
agm008590976
Elements
3
Sites
24
Space group
R3m (#160)
Crystal system
trigonal
Volume
726.91
ų
Cell a
9.9057
Å
Cell b
9.9057
Å
Cell c
9.9057
Å
α angle
62.59
°
β angle
62.59
°
γ angle
62.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr13Mg7Zn4
Pr
13.00 · 54.2%
Mg
7.00 · 29.2%
Zn
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0951
eV/atom
Formation energy
-0.0699
eV/atom
Corrected total energy
-80.1428
eV
Raw total energy
-80.1428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
31.2129
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A4B7C13_4_spg160

Decomposition

Pr3MgZn2 PrMg Pr

Computed at

2024-05-10 03:54:12.556784

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: agm008590976).

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 agm008590976
data_agm008590976
_cell_length_a     9.90571
_cell_length_b     9.90571
_cell_length_c     9.90571
_cell_angle_alpha  62.58824
_cell_angle_beta   62.58824
_cell_angle_gamma  62.58824
_cell_volume       726.91041
_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 0.81307 0.18791 0.18791 1.00000
  Pr2 Pr 0.18791 0.81307 0.18791 1.00000
  Pr3 Pr 0.18791 0.18791 0.81307 1.00000
  Pr4 Pr 0.18568 0.80529 0.80529 1.00000
  Pr5 Pr 0.80529 0.18568 0.80529 1.00000
  Pr6 Pr 0.80529 0.80529 0.18568 1.00000
  Pr7 Pr 0.34795 0.34795 0.34795 1.00000
  Pr8 Pr 0.36040 0.36040 0.91920 1.00000
  Pr9 Pr 0.36040 0.91920 0.36040 1.00000
  Pr10 Pr 0.91920 0.36040 0.36040 1.00000
  Pr11 Pr 0.93815 0.57576 0.57576 1.00000
  Pr12 Pr 0.57576 0.93815 0.57576 1.00000
  Pr13 Pr 0.57576 0.57576 0.93815 1.00000
  Mg1 Mg 0.58187 0.58187 0.58187 1.00000
  Mg2 Mg 0.57793 0.57793 0.26120 1.00000
  Mg3 Mg 0.57793 0.26120 0.57793 1.00000
  Mg4 Mg 0.26120 0.57793 0.57793 1.00000
  Mg5 Mg 0.53312 0.95482 0.95482 1.00000
  Mg6 Mg 0.95482 0.53312 0.95482 1.00000
  Mg7 Mg 0.95482 0.95482 0.53312 1.00000
  Zn1 Zn 0.15460 0.15460 0.15460 1.00000
  Zn2 Zn 0.13749 0.13749 0.56596 1.00000
  Zn3 Zn 0.13749 0.56596 0.13749 1.00000
  Zn4 Zn 0.56596 0.13749 0.13749 1.00000
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