Sb3IO4
Alexandria ALEXAlex-ID: agm006222811 · Space group: Pna2_1 (#33)
Basic Information
Formula
Sb3IO4
Alex-ID
agm006222811
Elements
3
Sites
64
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
1,445.51
ų
Cell a
4.6465
Å
Cell b
16.0998
Å
Cell c
19.3229
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Sb3IO4
Sb
24.00 · 37.5%
I
8.00 · 12.5%
O
32.00 · 50.0%
Energy & Stability
Energy above hull
0.0001
eV/atom
Formation energy
-1.5386
eV/atom
Corrected total energy
-368.4706
eV
Raw total energy
-345.9973
eV
Electronic Structure
Indirect band gap
2.5676
eV
Direct band gap
2.5676
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C4_105_spg33
Decomposition
Sb3IO4
Computed at
2024-10-23 09:01:44
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: agm006222811).
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 agm006222811
data_agm006222811
_cell_length_a 4.64654
_cell_length_b 16.09979
_cell_length_c 19.32292
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1445.51448
_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
Sb1 Sb 0.63495 0.17926 0.04110 1.00000
Sb2 Sb 0.36505 0.67926 0.95890 1.00000
Sb3 Sb 0.86505 0.17926 0.54110 1.00000
Sb4 Sb 0.13495 0.67926 0.45890 1.00000
Sb5 Sb 0.12665 0.06078 0.37138 1.00000
Sb6 Sb 0.87335 0.56078 0.62862 1.00000
Sb7 Sb 0.37335 0.06078 0.87138 1.00000
Sb8 Sb 0.62665 0.56078 0.12862 1.00000
Sb9 Sb 0.14685 0.14582 0.21029 1.00000
Sb10 Sb 0.85315 0.64582 0.78971 1.00000
Sb11 Sb 0.35315 0.14582 0.71029 1.00000
Sb12 Sb 0.64685 0.64582 0.28971 1.00000
Sb13 Sb 0.14807 0.33910 0.00865 1.00000
Sb14 Sb 0.85193 0.83910 0.99135 1.00000
Sb15 Sb 0.35193 0.33910 0.50865 1.00000
Sb16 Sb 0.64807 0.83910 0.49135 1.00000
Sb17 Sb 0.16166 0.48574 0.25702 1.00000
Sb18 Sb 0.83834 0.98574 0.74298 1.00000
Sb19 Sb 0.33834 0.48574 0.75702 1.00000
Sb20 Sb 0.66166 0.98574 0.24298 1.00000
Sb21 Sb 0.38755 0.76490 0.11974 1.00000
Sb22 Sb 0.61245 0.26490 0.88026 1.00000
Sb23 Sb 0.11245 0.76490 0.61974 1.00000
Sb24 Sb 0.88755 0.26490 0.38026 1.00000
I1 I 0.27444 0.00520 0.07025 1.00000
I2 I 0.72556 0.50520 0.92975 1.00000
I3 I 0.22556 0.00520 0.57025 1.00000
I4 I 0.77444 0.50520 0.42975 1.00000
I5 I 0.76753 0.31774 0.18153 1.00000
I6 I 0.23247 0.81774 0.81847 1.00000
I7 I 0.73247 0.31774 0.68153 1.00000
I8 I 0.26753 0.81774 0.31847 1.00000
O1 O 0.23510 0.22482 0.04587 1.00000
O2 O 0.76490 0.72482 0.95413 1.00000
O3 O 0.26490 0.22482 0.54587 1.00000
O4 O 0.73510 0.72482 0.45413 1.00000
O5 O 0.26372 0.79460 0.00719 1.00000
O6 O 0.73628 0.29460 0.99281 1.00000
O7 O 0.23628 0.79460 0.50719 1.00000
O8 O 0.76372 0.29460 0.49281 1.00000
O9 O 0.24470 0.51896 0.15895 1.00000
O10 O 0.75530 0.01896 0.84105 1.00000
O11 O 0.25530 0.51896 0.65895 1.00000
O12 O 0.74470 0.01896 0.34105 1.00000
O13 O 0.27237 0.30444 0.41083 1.00000
O14 O 0.72763 0.80444 0.58917 1.00000
O15 O 0.22763 0.30444 0.91083 1.00000
O16 O 0.77237 0.80444 0.08917 1.00000
O17 O 0.24767 0.60013 0.29405 1.00000
O18 O 0.75233 0.10013 0.70595 1.00000
O19 O 0.25233 0.60013 0.79405 1.00000
O20 O 0.74767 0.10013 0.20595 1.00000
O21 O 0.25096 0.03079 0.25917 1.00000
O22 O 0.74904 0.53079 0.74083 1.00000
O23 O 0.24904 0.03079 0.75917 1.00000
O24 O 0.75096 0.53079 0.24083 1.00000
O25 O 0.11809 0.17204 0.31600 1.00000
O26 O 0.88191 0.67204 0.68400 1.00000
O27 O 0.38191 0.17204 0.81600 1.00000
O28 O 0.61809 0.67204 0.18400 1.00000
O29 O 0.39249 0.65330 0.06465 1.00000
O30 O 0.60751 0.15330 0.93535 1.00000
O31 O 0.10751 0.65330 0.56465 1.00000
O32 O 0.89249 0.15330 0.43535 1.00000
