Sm2HfI9
Alexandria ALEXAlex-ID: agm071559917 · Space group: P4_332 (#212)
Basic Information
Formula
Sm2HfI9
Alex-ID
agm071559917
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,558.12
ų
Cell a
13.6765
Å
Cell b
13.6765
Å
Cell c
13.6765
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sm2HfI9
Sm
8.00 · 16.7%
Hf
4.00 · 8.3%
I
36.00 · 75.0%
Energy & Stability
Energy above hull
0.0479
eV/atom
Formation energy
-1.1842
eV/atom
Corrected total energy
-190.2475
eV
Raw total energy
-190.2475
eV
Electronic Structure
Indirect band gap
0.4774
eV
Direct band gap
0.4833
eV
DOS at Fermi level
0.7330
Total magnetisation
4.0778
μB
Additional Information
Prototype ID
AB2C9_360_spg212
Decomposition
HfI3 SmI3
Computed at
2024-09-10 03:54:51.480899
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: agm071559917).
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 agm071559917
data_agm071559917
_cell_length_a 13.67646
_cell_length_b 13.67646
_cell_length_c 13.67646
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2558.12347
_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
Sm1 Sm 0.27778 0.27778 0.27778 1.00000
Sm2 Sm 0.22222 0.72222 0.77778 1.00000
Sm3 Sm 0.72222 0.77778 0.22222 1.00000
Sm4 Sm 0.77778 0.22222 0.72222 1.00000
Sm5 Sm 0.52778 0.02778 0.47222 1.00000
Sm6 Sm 0.97222 0.97222 0.97222 1.00000
Sm7 Sm 0.02778 0.47222 0.52778 1.00000
Sm8 Sm 0.47222 0.52778 0.02778 1.00000
Hf1 Hf 0.12500 0.12500 0.12500 1.00000
Hf2 Hf 0.37500 0.87500 0.62500 1.00000
Hf3 Hf 0.87500 0.62500 0.37500 1.00000
Hf4 Hf 0.62500 0.37500 0.87500 1.00000
I1 I 0.62155 0.16307 0.87559 1.00000
I2 I 0.87845 0.83693 0.37559 1.00000
I3 I 0.37845 0.66307 0.62441 1.00000
I4 I 0.12155 0.33693 0.12441 1.00000
I5 I 0.87559 0.62155 0.16307 1.00000
I6 I 0.37559 0.87845 0.83693 1.00000
I7 I 0.62441 0.37845 0.66307 1.00000
I8 I 0.12441 0.12155 0.33693 1.00000
I9 I 0.16307 0.87559 0.62155 1.00000
I10 I 0.83693 0.37559 0.87845 1.00000
I11 I 0.66307 0.62441 0.37845 1.00000
I12 I 0.33693 0.12441 0.12155 1.00000
I13 I 0.41307 0.37155 0.87441 1.00000
I14 I 0.08693 0.62845 0.37441 1.00000
I15 I 0.91307 0.12845 0.12559 1.00000
I16 I 0.58693 0.87155 0.62559 1.00000
I17 I 0.87155 0.62559 0.58693 1.00000
I18 I 0.12845 0.12559 0.91307 1.00000
I19 I 0.62845 0.37441 0.08693 1.00000
I20 I 0.37155 0.87441 0.41307 1.00000
I21 I 0.12559 0.91307 0.12845 1.00000
I22 I 0.62559 0.58693 0.87155 1.00000
I23 I 0.87441 0.41307 0.37155 1.00000
I24 I 0.37441 0.08693 0.62845 1.00000
I25 I 0.12500 0.52215 0.72785 1.00000
I26 I 0.37500 0.47785 0.22785 1.00000
I27 I 0.87500 0.02215 0.77215 1.00000
I28 I 0.62500 0.97785 0.27215 1.00000
I29 I 0.72785 0.12500 0.52215 1.00000
I30 I 0.22785 0.37500 0.47785 1.00000
I31 I 0.77215 0.87500 0.02215 1.00000
I32 I 0.27215 0.62500 0.97785 1.00000
I33 I 0.52215 0.72785 0.12500 1.00000
I34 I 0.47785 0.22785 0.37500 1.00000
I35 I 0.02215 0.77215 0.87500 1.00000
I36 I 0.97785 0.27215 0.62500 1.00000
