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Pr3Zn2Ga7

Alexandria ALEX

Alex-ID: agm024732941 · Space group: R-3m (#166)

Basic Information

Formula
Pr3Zn2Ga7
Alex-ID
agm024732941
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
242.06
ų
Cell a
5.6506
Å
Cell b
5.6506
Å
Cell c
9.3364
Å
α angle
72.45
°
β angle
107.55
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Zn2Ga7
Pr
3.00 · 25.0%
Zn
2.00 · 16.7%
Ga
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-0.4591
eV/atom
Corrected total energy
-43.6226
eV
Raw total energy
-43.6226
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1281
eV
DOS at Fermi level
2.4417
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

PrGa3 Pr(ZnGa)2 PrGa2

Computed at

2025-05-17 16:45:24

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: agm024732941).

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 agm024732941
data_agm024732941
_cell_length_a     5.65055
_cell_length_b     5.65055
_cell_length_c     9.33643
_cell_angle_alpha  72.45009
_cell_angle_beta   107.54991
_cell_angle_gamma  119.97685
_cell_volume       242.06097
_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 0.00000 1.00000
  Pr2 Pr 0.85956 0.14044 0.58049 1.00000
  Pr3 Pr 0.14044 0.85956 0.41951 1.00000
  Zn1 Zn 0.66440 0.33560 0.99097 1.00000
  Zn2 Zn 0.33560 0.66440 0.00903 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.41338 0.07269 0.75529 1.00000
  Ga3 Ga 0.92731 0.58662 0.75529 1.00000
  Ga4 Ga 0.41378 0.58622 0.75573 1.00000
  Ga5 Ga 0.58662 0.92731 0.24471 1.00000
  Ga6 Ga 0.58622 0.41378 0.24427 1.00000
  Ga7 Ga 0.07269 0.41338 0.24471 1.00000
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