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Pr12Zn2In5

Alexandria ALEX

Alex-ID: agm003370779 · Space group: C2/m (#12)

Basic Information

Formula
Pr12Zn2In5
Alex-ID
agm003370779
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
606.35
ų
Cell a
7.3209
Å
Cell b
9.6519
Å
Cell c
9.3214
Å
α angle
84.65
°
β angle
90.00
°
γ angle
112.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Zn2In5
Pr
12.00 · 63.2%
Zn
2.00 · 10.5%
In
5.00 · 26.3%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-0.1998
eV/atom
Corrected total energy
-77.6075
eV
Raw total energy
-77.6075
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.6927
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B5C12_33_spg12

Decomposition

Pr3ZnIn Pr3In PrIn

Computed at

2022-02-08 15:46:45.332507

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: agm003370779).

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 agm003370779
data_agm003370779
_cell_length_a     7.32085
_cell_length_b     9.65189
_cell_length_c     9.32143
_cell_angle_alpha  84.65039
_cell_angle_beta   90.00000
_cell_angle_gamma  112.28690
_cell_volume       606.34787
_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 0.96702 0.93404 0.18204 1.00000
  Pr2 Pr 0.08757 0.67877 0.94238 1.00000
  Pr3 Pr 0.59120 0.67877 0.94238 1.00000
  Pr4 Pr 0.09242 0.69252 0.51251 1.00000
  Pr5 Pr 0.60010 0.69252 0.51251 1.00000
  Pr6 Pr 0.50234 0.00468 0.69524 1.00000
  Pr7 Pr 0.49766 0.99532 0.30476 1.00000
  Pr8 Pr 0.90758 0.30748 0.48749 1.00000
  Pr9 Pr 0.39990 0.30748 0.48749 1.00000
  Pr10 Pr 0.91243 0.32123 0.05762 1.00000
  Pr11 Pr 0.40880 0.32123 0.05762 1.00000
  Pr12 Pr 0.03298 0.06596 0.81796 1.00000
  Zn1 Zn 0.66541 1.00000 1.00000 1.00000
  Zn2 Zn 0.33459 0.00000 0.00000 1.00000
  In1 In 0.22525 0.45051 0.75282 1.00000
  In2 In 0.29339 0.58678 0.24459 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.70661 0.41322 0.75541 1.00000
  In5 In 0.77475 0.54949 0.24718 1.00000
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