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Pr6N3Cl2

Alexandria ALEX

Alex-ID: agm005606673 · Space group: C2/m (#12)

Basic Information

Formula
Pr6N3Cl2
Alex-ID
agm005606673
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.54
ų
Cell a
6.5012
Å
Cell b
6.5013
Å
Cell c
7.1529
Å
α angle
81.29
°
β angle
72.38
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6N3Cl2
Pr
6.00 · 54.5%
N
3.00 · 27.3%
Cl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-1.5367
eV/atom
Corrected total energy
-71.9725
eV
Raw total energy
-71.9725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8401
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

Pr6N5 Pr2NCl Pr

Computed at

2023-06-12 18:14:26.315093

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: agm005606673).

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 agm005606673
data_agm005606673
_cell_length_a     6.50121
_cell_length_b     6.50135
_cell_length_c     7.15292
_cell_angle_alpha  81.29339
_cell_angle_beta   72.37677
_cell_angle_gamma  60.00070
_cell_volume       249.53892
_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 0.39924 0.67223 0.80215 1.00000
  Pr2 Pr 0.72784 0.00000 0.79989 1.00000
  Pr3 Pr 0.07147 0.32777 0.80215 1.00000
  Pr4 Pr 0.27216 1.00000 0.20011 1.00000
  Pr5 Pr 0.60076 0.32777 0.19785 1.00000
  Pr6 Pr 0.92853 0.67223 0.19785 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.33214 0.33573 0.00000 1.00000
  N3 N 0.66786 0.66427 1.00000 1.00000
  Cl1 Cl 0.16705 0.66589 0.50000 1.00000
  Cl2 Cl 0.83295 0.33411 0.50000 1.00000
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