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PrMgZn5Au2

Alexandria ALEX

Alex-ID: agm005171807 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
PrMgZn5Au2
Alex-ID
agm005171807
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
185.12
ų
Cell a
4.8865
Å
Cell b
4.8865
Å
Cell c
7.7528
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrMgZn5Au2
Pr
1.00 · 11.1%
Mg
1.00 · 11.1%
Zn
5.00 · 55.6%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3090
eV/atom
Formation energy
-0.1087
eV/atom
Corrected total energy
-20.3031
eV
Raw total energy
-20.3031
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

PrZn3Au2 Pr3Zn6Au5 Pr2Zn17 MgAu

Computed at

2023-01-16 07:17:25.225726

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: agm005171807).

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 agm005171807
data_agm005171807
_cell_length_a     4.88654
_cell_length_b     4.88654
_cell_length_c     7.75283
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.12416
_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 0.00000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.25158 1.00000
  Zn2 Zn 0.50000 0.00000 0.25158 1.00000
  Zn3 Zn 0.00000 0.50000 0.74842 1.00000
  Zn4 Zn 0.50000 0.00000 0.74842 1.00000
  Zn5 Zn 0.50000 0.50000 0.50000 1.00000
  Au1 Au 0.50000 0.50000 0.17265 1.00000
  Au2 Au 0.50000 0.50000 0.82735 1.00000
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