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Pr6MgZn5

Alexandria ALEX

Alex-ID: agm006103129 · Space group: Cmmm (#65)

Basic Information

Formula
Pr6MgZn5
Alex-ID
agm006103129
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
314.63
ų
Cell a
5.2751
Å
Cell b
7.5080
Å
Cell c
8.3706
Å
α angle
90.00
°
β angle
71.63
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6MgZn5
Pr
6.00 · 50.0%
Mg
1.00 · 8.3%
Zn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.2593
eV/atom
Corrected total energy
-39.8012
eV
Raw total energy
-39.8012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
13.3711
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Pr5MgZn4 PrZn

Computed at

2023-09-17 18:00:14.438920

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: agm006103129).

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 agm006103129
data_agm006103129
_cell_length_a     5.27508
_cell_length_b     7.50803
_cell_length_c     8.37062
_cell_angle_alpha  89.99969
_cell_angle_beta   71.63345
_cell_angle_gamma  89.99904
_cell_volume       314.63451
_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 0.82930 0.74597 0.34140 1.00000
  Pr2 Pr 0.82930 0.25403 0.34140 1.00000
  Pr3 Pr 0.50000 0.26112 1.00000 1.00000
  Pr4 Pr 0.50000 0.73888 0.00000 1.00000
  Pr5 Pr 0.17070 0.74597 0.65860 1.00000
  Pr6 Pr 0.17070 0.25403 0.65860 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.66518 0.50000 0.66965 1.00000
  Zn2 Zn 0.34195 0.00000 0.31609 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.65805 1.00000 0.68391 1.00000
  Zn5 Zn 0.33482 0.50000 0.33035 1.00000
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