KPr4N2Cl7
Alexandria ALEXAlex-ID: agm020074371 · Space group: Pna2_1 (#33)
Basic Information
Formula
KPr4N2Cl7
Alex-ID
agm020074371
Elements
4
Sites
56
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
1,595.08
ų
Cell a
10.8207
Å
Cell b
11.6850
Å
Cell c
12.6153
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KPr4N2Cl7
K
4.00 · 7.1%
Pr
16.00 · 28.6%
N
8.00 · 14.3%
Cl
28.00 · 50.0%
Energy & Stability
Energy above hull
0.0379
eV/atom
Formation energy
-2.3741
eV/atom
Corrected total energy
-312.6269
eV
Raw total energy
-312.6269
eV
Electronic Structure
Indirect band gap
3.0154
eV
Direct band gap
3.0154
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C4D7_17_spg33
Decomposition
Pr2NCl3 KCl
Computed at
2025-03-24 07:36:07
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: agm020074371).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm020074371
data_agm020074371
_cell_length_a 10.82071
_cell_length_b 11.68501
_cell_length_c 12.61531
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1595.08253
_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
K1 K 0.48654 0.68760 0.55874 1.00000
K2 K 0.01346 0.68760 0.05874 1.00000
K3 K 0.98654 0.18760 0.94126 1.00000
K4 K 0.51346 0.18760 0.44126 1.00000
Pr1 Pr 0.08334 0.83089 0.61742 1.00000
Pr2 Pr 0.63279 0.09063 0.09387 1.00000
Pr3 Pr 0.09184 0.05293 0.38913 1.00000
Pr4 Pr 0.40816 0.05293 0.88913 1.00000
Pr5 Pr 0.64376 0.80847 0.91295 1.00000
Pr6 Pr 0.35624 0.30847 0.08705 1.00000
Pr7 Pr 0.13279 0.59063 0.40613 1.00000
Pr8 Pr 0.91666 0.33089 0.38258 1.00000
Pr9 Pr 0.59184 0.55293 0.11087 1.00000
Pr10 Pr 0.41666 0.83089 0.11742 1.00000
Pr11 Pr 0.14376 0.30847 0.58705 1.00000
Pr12 Pr 0.90816 0.55293 0.61087 1.00000
Pr13 Pr 0.58334 0.33089 0.88258 1.00000
Pr14 Pr 0.36721 0.59063 0.90613 1.00000
Pr15 Pr 0.85624 0.80847 0.41295 1.00000
Pr16 Pr 0.86721 0.09063 0.59387 1.00000
N1 N 0.99444 0.69544 0.50922 1.00000
N2 N 0.02897 0.44636 0.49644 1.00000
N3 N 0.97103 0.94636 0.50356 1.00000
N4 N 0.52897 0.94636 0.00356 1.00000
N5 N 0.47103 0.44636 0.99644 1.00000
N6 N 0.00556 0.19544 0.49078 1.00000
N7 N 0.50556 0.69544 0.00922 1.00000
N8 N 0.49444 0.19544 0.99078 1.00000
Cl1 Cl 0.55315 0.54086 0.75277 1.00000
Cl2 Cl 0.72934 0.30647 0.53734 1.00000
Cl3 Cl 0.66648 0.95205 0.50713 1.00000
Cl4 Cl 0.94685 0.54086 0.25277 1.00000
Cl5 Cl 0.78280 0.59688 0.96617 1.00000
Cl6 Cl 0.45704 0.84288 0.75763 1.00000
Cl7 Cl 0.66247 0.11107 0.77669 1.00000
Cl8 Cl 0.05315 0.04086 0.74723 1.00000
Cl9 Cl 0.85045 0.77140 0.73443 1.00000
Cl10 Cl 0.83352 0.95205 0.00713 1.00000
Cl11 Cl 0.16648 0.45205 0.99287 1.00000
Cl12 Cl 0.54296 0.34288 0.24237 1.00000
Cl13 Cl 0.04296 0.84288 0.25763 1.00000
Cl14 Cl 0.64955 0.77140 0.23443 1.00000
Cl15 Cl 0.21720 0.09688 0.03383 1.00000
Cl16 Cl 0.27066 0.80647 0.46266 1.00000
Cl17 Cl 0.35045 0.27140 0.76557 1.00000
Cl18 Cl 0.95704 0.34288 0.74237 1.00000
Cl19 Cl 0.22934 0.80647 0.96266 1.00000
Cl20 Cl 0.77066 0.30647 0.03734 1.00000
Cl21 Cl 0.44685 0.04086 0.24723 1.00000
Cl22 Cl 0.33753 0.61107 0.22331 1.00000
Cl23 Cl 0.28280 0.09688 0.53383 1.00000
Cl24 Cl 0.83753 0.11107 0.27669 1.00000
Cl25 Cl 0.16247 0.61107 0.72331 1.00000
Cl26 Cl 0.71720 0.59688 0.46617 1.00000
Cl27 Cl 0.14955 0.27140 0.26557 1.00000
Cl28 Cl 0.33352 0.45205 0.49287 1.00000
