Y3I8F
Alexandria ALEXAlex-ID: agm071546534 · Space group: P4_332 (#212)
Basic Information
Formula
Y3I8F
Alex-ID
agm071546534
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,583.13
ų
Cell a
13.7209
Å
Cell b
13.7209
Å
Cell c
13.7209
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Y3I8F
Y
12.00 · 25.0%
I
32.00 · 66.7%
F
4.00 · 8.3%
Energy & Stability
Energy above hull
0.1042
eV/atom
Formation energy
-1.6503
eV/atom
Corrected total energy
-212.0573
eV
Raw total energy
-212.0573
eV
Electronic Structure
Indirect band gap
2.4469
eV
Direct band gap
2.4933
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C8_880_spg212
Decomposition
YI3 YF3
Computed at
2024-09-12 07:25:59.933990
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: agm071546534).
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 agm071546534
data_agm071546534
_cell_length_a 13.72089
_cell_length_b 13.72089
_cell_length_c 13.72089
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2583.13210
_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
Y1 Y 0.62500 0.50984 0.74016 1.00000
Y2 Y 0.87500 0.49016 0.24016 1.00000
Y3 Y 0.37500 0.00984 0.75984 1.00000
Y4 Y 0.12500 0.99016 0.25984 1.00000
Y5 Y 0.74016 0.62500 0.50984 1.00000
Y6 Y 0.24016 0.87500 0.49016 1.00000
Y7 Y 0.75984 0.37500 0.00984 1.00000
Y8 Y 0.25984 0.12500 0.99016 1.00000
Y9 Y 0.50984 0.74016 0.62500 1.00000
Y10 Y 0.49016 0.24016 0.87500 1.00000
Y11 Y 0.00984 0.75984 0.37500 1.00000
Y12 Y 0.99016 0.25984 0.12500 1.00000
I1 I 0.33527 0.92294 0.28168 1.00000
I2 I 0.16473 0.07706 0.78168 1.00000
I3 I 0.66473 0.42294 0.21832 1.00000
I4 I 0.83527 0.57706 0.71832 1.00000
I5 I 0.28168 0.33527 0.92294 1.00000
I6 I 0.78168 0.16473 0.07706 1.00000
I7 I 0.21832 0.66473 0.42294 1.00000
I8 I 0.71832 0.83527 0.57706 1.00000
I9 I 0.92294 0.28168 0.33527 1.00000
I10 I 0.07706 0.78168 0.16473 1.00000
I11 I 0.42294 0.21832 0.66473 1.00000
I12 I 0.57706 0.71832 0.83527 1.00000
I13 I 0.17294 0.08527 0.46832 1.00000
I14 I 0.32706 0.91473 0.96832 1.00000
I15 I 0.67294 0.41473 0.53168 1.00000
I16 I 0.82706 0.58527 0.03168 1.00000
I17 I 0.58527 0.03168 0.82706 1.00000
I18 I 0.41473 0.53168 0.67294 1.00000
I19 I 0.91473 0.96832 0.32706 1.00000
I20 I 0.08527 0.46832 0.17294 1.00000
I21 I 0.53168 0.67294 0.41473 1.00000
I22 I 0.03168 0.82706 0.58527 1.00000
I23 I 0.46832 0.17294 0.08527 1.00000
I24 I 0.96832 0.32706 0.91473 1.00000
I25 I 0.04710 0.04710 0.04710 1.00000
I26 I 0.45290 0.95290 0.54710 1.00000
I27 I 0.95290 0.54710 0.45290 1.00000
I28 I 0.54710 0.45290 0.95290 1.00000
I29 I 0.29710 0.79710 0.70290 1.00000
I30 I 0.20290 0.20290 0.20290 1.00000
I31 I 0.79710 0.70290 0.29710 1.00000
I32 I 0.70290 0.29710 0.79710 1.00000
F1 F 0.62500 0.62500 0.62500 1.00000
F2 F 0.87500 0.37500 0.12500 1.00000
F3 F 0.37500 0.12500 0.87500 1.00000
F4 F 0.12500 0.87500 0.37500 1.00000
