Pr2ScI9
Alexandria ALEXAlex-ID: agm071474350 · Space group: P4_332 (#212)
Basic Information
Formula
Pr2ScI9
Alex-ID
agm071474350
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,684.20
ų
Cell a
13.8976
Å
Cell b
13.8976
Å
Cell c
13.8976
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Pr2ScI9
Pr
8.00 · 16.7%
Sc
4.00 · 8.3%
I
36.00 · 75.0%
Energy & Stability
Energy above hull
0.0431
eV/atom
Formation energy
-1.3222
eV/atom
Corrected total energy
-182.8691
eV
Raw total energy
-182.8691
eV
Electronic Structure
Indirect band gap
2.0881
eV
Direct band gap
2.0920
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C9_360_spg212
Decomposition
PrI3 ScI3
Computed at
2024-09-10 14:00:35.987799
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: agm071474350).
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 agm071474350
data_agm071474350
_cell_length_a 13.89755
_cell_length_b 13.89755
_cell_length_c 13.89755
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2684.20076
_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 0.28552 0.28552 0.28552 1.00000
Pr2 Pr 0.21448 0.71448 0.78552 1.00000
Pr3 Pr 0.71448 0.78552 0.21448 1.00000
Pr4 Pr 0.78552 0.21448 0.71448 1.00000
Pr5 Pr 0.53552 0.03552 0.46448 1.00000
Pr6 Pr 0.96448 0.96448 0.96448 1.00000
Pr7 Pr 0.03552 0.46448 0.53552 1.00000
Pr8 Pr 0.46448 0.53552 0.03552 1.00000
Sc1 Sc 0.12500 0.12500 0.12500 1.00000
Sc2 Sc 0.37500 0.87500 0.62500 1.00000
Sc3 Sc 0.87500 0.62500 0.37500 1.00000
Sc4 Sc 0.62500 0.37500 0.87500 1.00000
I1 I 0.62924 0.16533 0.87259 1.00000
I2 I 0.87076 0.83467 0.37259 1.00000
I3 I 0.37076 0.66533 0.62741 1.00000
I4 I 0.12924 0.33467 0.12741 1.00000
I5 I 0.87259 0.62924 0.16533 1.00000
I6 I 0.37259 0.87076 0.83467 1.00000
I7 I 0.62741 0.37076 0.66533 1.00000
I8 I 0.12741 0.12924 0.33467 1.00000
I9 I 0.16533 0.87259 0.62924 1.00000
I10 I 0.83467 0.37259 0.87076 1.00000
I11 I 0.66533 0.62741 0.37076 1.00000
I12 I 0.33467 0.12741 0.12924 1.00000
I13 I 0.41533 0.37924 0.87741 1.00000
I14 I 0.08467 0.62076 0.37741 1.00000
I15 I 0.91533 0.12076 0.12259 1.00000
I16 I 0.58467 0.87924 0.62259 1.00000
I17 I 0.87924 0.62259 0.58467 1.00000
I18 I 0.12076 0.12259 0.91533 1.00000
I19 I 0.62076 0.37741 0.08467 1.00000
I20 I 0.37924 0.87741 0.41533 1.00000
I21 I 0.12259 0.91533 0.12076 1.00000
I22 I 0.62259 0.58467 0.87924 1.00000
I23 I 0.87741 0.41533 0.37924 1.00000
I24 I 0.37741 0.08467 0.62076 1.00000
I25 I 0.12500 0.51065 0.73935 1.00000
I26 I 0.37500 0.48935 0.23935 1.00000
I27 I 0.87500 0.01065 0.76065 1.00000
I28 I 0.62500 0.98935 0.26065 1.00000
I29 I 0.73935 0.12500 0.51065 1.00000
I30 I 0.23935 0.37500 0.48935 1.00000
I31 I 0.76065 0.87500 0.01065 1.00000
I32 I 0.26065 0.62500 0.98935 1.00000
I33 I 0.51065 0.73935 0.12500 1.00000
I34 I 0.48935 0.23935 0.37500 1.00000
I35 I 0.01065 0.76065 0.87500 1.00000
I36 I 0.98935 0.26065 0.62500 1.00000
