KPr6OsI10
Alexandria ALEXAlex-ID: agm005238668 · Space group: Pnma (#62)
Basic Information
Formula
KPr6OsI10
Alex-ID
agm005238668
Elements
4
Sites
72
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
3,163.62
ų
Cell a
13.8845
Å
Cell b
14.3298
Å
Cell c
15.9006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KPr6OsI10
K
4.00 · 5.6%
Pr
24.00 · 33.3%
Os
4.00 · 5.6%
I
40.00 · 55.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2207
eV/atom
Corrected total energy
-314.0409
eV
Raw total energy
-314.0409
eV
Electronic Structure
Indirect band gap
0.0237
eV
Direct band gap
0.0237
eV
DOS at Fermi level
45.9230
Total magnetisation
4.0025
μB
Additional Information
Prototype ID
ABC6D10_2_spg62
Decomposition
KPr6OsI10
Computed at
2023-04-30 06:55:45.704740
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: agm005238668).
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 agm005238668
data_agm005238668
_cell_length_a 13.88451
_cell_length_b 14.32982
_cell_length_c 15.90056
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 3163.61598
_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 0.75000 0.45694 0.46083 1.00000
K2 K 0.25000 0.95694 0.03917 1.00000
K3 K 0.25000 0.54306 0.53917 1.00000
K4 K 0.75000 0.04306 0.96083 1.00000
Pr1 Pr 0.10618 0.37783 0.05771 1.00000
Pr2 Pr 0.89382 0.87783 0.44229 1.00000
Pr3 Pr 0.25000 0.60838 0.98543 1.00000
Pr4 Pr 0.10618 0.12217 0.55771 1.00000
Pr5 Pr 0.75000 0.39162 0.01457 1.00000
Pr6 Pr 0.39243 0.61540 0.20196 1.00000
Pr7 Pr 0.89382 0.62217 0.94229 1.00000
Pr8 Pr 0.60757 0.38460 0.79804 1.00000
Pr9 Pr 0.89243 0.11540 0.29804 1.00000
Pr10 Pr 0.75000 0.61154 0.72668 1.00000
Pr11 Pr 0.10757 0.88460 0.70196 1.00000
Pr12 Pr 0.75000 0.10838 0.51457 1.00000
Pr13 Pr 0.60618 0.62217 0.94229 1.00000
Pr14 Pr 0.25000 0.11154 0.77332 1.00000
Pr15 Pr 0.39243 0.88460 0.70196 1.00000
Pr16 Pr 0.39382 0.37783 0.05771 1.00000
Pr17 Pr 0.10757 0.61540 0.20196 1.00000
Pr18 Pr 0.39382 0.12217 0.55771 1.00000
Pr19 Pr 0.89243 0.38460 0.79804 1.00000
Pr20 Pr 0.25000 0.38846 0.27332 1.00000
Pr21 Pr 0.75000 0.88846 0.22668 1.00000
Pr22 Pr 0.25000 0.89162 0.48543 1.00000
Pr23 Pr 0.60618 0.87783 0.44229 1.00000
Pr24 Pr 0.60757 0.11540 0.29804 1.00000
Os1 Os 0.75000 0.50286 0.87212 1.00000
Os2 Os 0.25000 0.00286 0.62788 1.00000
Os3 Os 0.25000 0.49714 0.12788 1.00000
Os4 Os 0.75000 0.99714 0.37212 1.00000
I1 I 0.41794 0.49634 0.87861 1.00000
I2 I 0.91340 0.76200 0.78611 1.00000
I3 I 0.07927 0.75120 0.03764 1.00000
I4 I 0.25000 0.22959 0.96797 1.00000
I5 I 0.42073 0.75120 0.03764 1.00000
I6 I 0.25000 0.76999 0.28541 1.00000
I7 I 0.08206 0.49634 0.87861 1.00000
I8 I 0.75000 0.23001 0.71459 1.00000
I9 I 0.75000 0.26999 0.21459 1.00000
I10 I 0.25000 0.27041 0.46797 1.00000
I11 I 0.91340 0.73800 0.28611 1.00000
I12 I 0.41340 0.23800 0.21389 1.00000
I13 I 0.91772 0.49956 0.62604 1.00000
I14 I 0.41794 0.00366 0.37861 1.00000
I15 I 0.58206 0.99634 0.62139 1.00000
I16 I 0.08206 0.00366 0.37861 1.00000
I17 I 0.58228 0.00044 0.12604 1.00000
I18 I 0.08660 0.23800 0.21389 1.00000
I19 I 0.57927 0.24880 0.96236 1.00000
I20 I 0.75000 0.72959 0.53203 1.00000
I21 I 0.91772 0.00044 0.12604 1.00000
I22 I 0.41772 0.50044 0.37396 1.00000
I23 I 0.41340 0.26200 0.71389 1.00000
I24 I 0.91794 0.50366 0.12139 1.00000
I25 I 0.41772 0.99956 0.87396 1.00000
I26 I 0.58228 0.49956 0.62604 1.00000
I27 I 0.75000 0.77041 0.03203 1.00000
I28 I 0.58660 0.76200 0.78611 1.00000
I29 I 0.58660 0.73800 0.28611 1.00000
I30 I 0.07927 0.74880 0.53764 1.00000
I31 I 0.92073 0.24880 0.96236 1.00000
I32 I 0.42073 0.74880 0.53764 1.00000
I33 I 0.91794 0.99634 0.62139 1.00000
I34 I 0.08228 0.99956 0.87396 1.00000
I35 I 0.08660 0.26200 0.71389 1.00000
I36 I 0.25000 0.73001 0.78541 1.00000
I37 I 0.92073 0.25120 0.46236 1.00000
I38 I 0.08228 0.50044 0.37396 1.00000
I39 I 0.58206 0.50366 0.12139 1.00000
I40 I 0.57927 0.25120 0.46236 1.00000
