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PrZn3Ga2

Alexandria ALEX

Alex-ID: agm003426258 · Space group: C2/m (#12)

Basic Information

Formula
PrZn3Ga2
Alex-ID
agm003426258
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
227.63
ų
Cell a
4.2335
Å
Cell b
8.0895
Å
Cell c
7.6377
Å
α angle
114.67
°
β angle
90.00
°
γ angle
105.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrZn3Ga2
Pr
2.00 · 16.7%
Zn
6.00 · 50.0%
Ga
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0541
eV/atom
Formation energy
-0.3575
eV/atom
Corrected total energy
-33.6441
eV
Raw total energy
-33.6441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
2.8646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_897_spg12

Decomposition

PrZn11 Zn2Ga7 Pr(ZnGa)2

Computed at

2022-02-15 20:26:55.650986

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: agm003426258).

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 agm003426258
data_agm003426258
_cell_length_a     4.23352
_cell_length_b     8.08954
_cell_length_c     7.63766
_cell_angle_alpha  114.66646
_cell_angle_beta   90.00000
_cell_angle_gamma  105.16895
_cell_volume       227.63418
_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 0.85235 0.70469 0.92594 1.00000
  Pr2 Pr 0.14765 0.29531 0.07406 1.00000
  Zn1 Zn 0.31208 0.62416 0.54287 1.00000
  Zn2 Zn 0.96446 0.92892 0.62771 1.00000
  Zn3 Zn 0.60346 0.20693 0.69804 1.00000
  Zn4 Zn 0.39654 0.79307 0.30196 1.00000
  Zn5 Zn 0.03554 0.07108 0.37229 1.00000
  Zn6 Zn 0.68792 0.37584 0.45713 1.00000
  Ga1 Ga 0.47915 0.95830 0.82486 1.00000
  Ga2 Ga 0.52085 0.04170 0.17514 1.00000
  Ga3 Ga 0.80270 0.60540 0.29577 1.00000
  Ga4 Ga 0.19730 0.39460 0.70423 1.00000
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