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Pr12Zn3N5

Alexandria ALEX

Alex-ID: agm001256972 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Pr12Zn3N5
Alex-ID
agm001256972
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,107.55
ų
Cell a
13.9894
Å
Cell b
13.9894
Å
Cell c
13.9894
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Zn3N5
Zn
12.00 · 15.0%
N
20.00 · 25.0%
Pr
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1348
eV/atom
Formation energy
-0.7065
eV/atom
Corrected total energy
-460.5359
eV
Raw total energy
-460.5359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
72.6261
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Pr6N5 Pr3ZnN Pr

Computed at

2021-07-05 19:10:06.011426

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: agm001256972).

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 agm001256972
data_agm001256972
_cell_length_a     13.98943
_cell_length_b     13.98943
_cell_length_c     13.98943
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2107.55360
_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
  Zn1 Zn 0.75000 0.37500 0.12500 1.00000
  Zn2 Zn 0.87500 0.75000 0.12500 1.00000
  Zn3 Zn 0.37500 0.75000 0.62500 1.00000
  Zn4 Zn 0.25000 0.12500 0.37500 1.00000
  Zn5 Zn 0.87500 0.12500 0.25000 1.00000
  Zn6 Zn 0.37500 0.62500 0.25000 1.00000
  Zn7 Zn 0.62500 0.37500 0.75000 1.00000
  Zn8 Zn 0.12500 0.87500 0.75000 1.00000
  Zn9 Zn 0.75000 0.87500 0.62500 1.00000
  Zn10 Zn 0.62500 0.25000 0.37500 1.00000
  Zn11 Zn 0.12500 0.25000 0.87500 1.00000
  Zn12 Zn 0.25000 0.62500 0.87500 1.00000
  N1 N 0.12500 0.37500 0.25000 1.00000
  N2 N 0.00000 0.50000 0.00000 1.00000
  N3 N 0.00000 0.00000 0.00000 1.00000
  N4 N 0.37500 0.25000 0.12500 1.00000
  N5 N 0.50000 0.00000 0.50000 1.00000
  N6 N 0.50000 0.50000 0.00000 1.00000
  N7 N 0.12500 0.75000 0.37500 1.00000
  N8 N 0.75000 0.12500 0.87500 1.00000
  N9 N 0.75000 0.62500 0.37500 1.00000
  N10 N 0.37500 0.12500 0.75000 1.00000
  N11 N 0.62500 0.87500 0.25000 1.00000
  N12 N 0.50000 0.50000 0.50000 1.00000
  N13 N 0.50000 0.00000 0.00000 1.00000
  N14 N 0.00000 0.00000 0.50000 1.00000
  N15 N 0.25000 0.37500 0.62500 1.00000
  N16 N 0.25000 0.87500 0.12500 1.00000
  N17 N 0.00000 0.50000 0.50000 1.00000
  N18 N 0.87500 0.25000 0.62500 1.00000
  N19 N 0.62500 0.75000 0.87500 1.00000
  N20 N 0.87500 0.62500 0.75000 1.00000
  Pr1 Pr 0.70123 0.11289 0.01727 1.00000
  Pr2 Pr 0.31604 0.51727 0.40438 1.00000
  Pr3 Pr 0.98273 0.38711 0.29877 1.00000
  Pr4 Pr 0.51727 0.20123 0.11289 1.00000
  Pr5 Pr 0.58834 0.70123 0.68396 1.00000
  Pr6 Pr 0.98273 0.59562 0.18396 1.00000
  Pr7 Pr 0.31604 0.79877 0.41166 1.00000
  Pr8 Pr 0.09562 0.91166 0.11289 1.00000
  Pr9 Pr 0.59562 0.98273 0.68396 1.00000
  Pr10 Pr 0.70123 0.58834 0.18396 1.00000
  Pr11 Pr 0.79877 0.48273 0.38711 1.00000
  Pr12 Pr 0.81604 0.90438 0.01727 1.00000
  Pr13 Pr 0.11289 0.70123 0.51727 1.00000
  Pr14 Pr 0.38711 0.40438 0.08834 1.00000
  Pr15 Pr 0.08834 0.90438 0.38711 1.00000
  Pr16 Pr 0.41166 0.11289 0.59562 1.00000
  Pr17 Pr 0.08834 0.18396 0.20123 1.00000
  Pr18 Pr 0.48273 0.68396 0.09562 1.00000
  Pr19 Pr 0.81604 0.91166 0.29877 1.00000
  Pr20 Pr 0.11289 0.41166 0.09562 1.00000
  Pr21 Pr 0.38711 0.98273 0.79877 1.00000
  Pr22 Pr 0.59562 0.61289 0.41166 1.00000
  Pr23 Pr 0.90438 0.81604 0.51727 1.00000
  Pr24 Pr 0.79877 0.31604 0.91166 1.00000
  Pr25 Pr 0.40438 0.38711 0.58834 1.00000
  Pr26 Pr 0.09562 0.18396 0.48273 1.00000
  Pr27 Pr 0.20123 0.68396 0.08834 1.00000
  Pr28 Pr 0.18396 0.08834 0.70123 1.00000
  Pr29 Pr 0.61289 0.01727 0.20123 1.00000
  Pr30 Pr 0.88711 0.58834 0.90438 1.00000
  Pr31 Pr 0.51727 0.31604 0.90438 1.00000
  Pr32 Pr 0.58834 0.88711 0.40438 1.00000
  Pr33 Pr 0.91166 0.81604 0.79877 1.00000
  Pr34 Pr 0.91166 0.09562 0.61289 1.00000
  Pr35 Pr 0.88711 0.29877 0.48273 1.00000
  Pr36 Pr 0.18396 0.09562 0.98273 1.00000
  Pr37 Pr 0.61289 0.59562 0.91166 1.00000
  Pr38 Pr 0.40438 0.01727 0.31604 1.00000
  Pr39 Pr 0.29877 0.41166 0.81604 1.00000
  Pr40 Pr 0.20123 0.51727 0.61289 1.00000
  Pr41 Pr 0.90438 0.08834 0.88711 1.00000
  Pr42 Pr 0.68396 0.20123 0.58834 1.00000
  Pr43 Pr 0.48273 0.79877 0.88711 1.00000
  Pr44 Pr 0.01727 0.40438 0.81604 1.00000
  Pr45 Pr 0.41166 0.29877 0.31604 1.00000
  Pr46 Pr 0.01727 0.61289 0.70123 1.00000
  Pr47 Pr 0.68396 0.48273 0.59562 1.00000
  Pr48 Pr 0.29877 0.88711 0.98273 1.00000
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