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PrZnGa3

Alexandria ALEX

Alex-ID: agm005807710 · Space group: I4mm (#107)

Basic Information

Formula
PrZnGa3
Alex-ID
agm005807710
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
99.56
ų
Cell a
4.3224
Å
Cell b
4.3223
Å
Cell c
6.1479
Å
α angle
69.33
°
β angle
69.33
°
γ angle
89.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZnGa3
Pr
1.00 · 20.0%
Zn
1.00 · 20.0%
Ga
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.4752
eV/atom
Corrected total energy
-17.5261
eV
Raw total energy
-17.5261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0781
eV
DOS at Fermi level
1.1659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

PrGa6 PrGa3 Pr(ZnGa)2

Computed at

2023-07-06 06:20:06.913137

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: agm005807710).

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 agm005807710
data_agm005807710
_cell_length_a     4.32240
_cell_length_b     4.32226
_cell_length_c     6.14793
_cell_angle_alpha  69.32845
_cell_angle_beta   69.32982
_cell_angle_gamma  89.87050
_cell_volume       99.55961
_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 0.40074 0.20418 0.90383 1.00000
  Zn1 Zn 0.01922 0.82258 0.66690 1.00000
  Ga1 Ga 0.64849 0.95344 0.40724 1.00000
  Ga2 Ga 0.14976 0.45188 0.40731 1.00000
  Ga3 Ga 0.78955 0.59310 0.12584 1.00000
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