material

Cs3Sb2I9

ID:

mp-541014

DOI:

10.17188/1264913


Tags: Tricesium nonaiododiantimonate Tricesium phyllo-nonaiododiantmonate Tricesium diantimony iodide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-0.904 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.005 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.28 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Cs3Sb2I9
Band Gap
1.545 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 39822 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.000 65.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.002 65.4
BN (mp-984) <0 0 1> <0 0 1> 0.002 65.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.003 196.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.003 196.1
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.004 225.9
AlN (mp-661) <0 0 1> <0 0 1> 0.004 261.4
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.005 261.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.005 261.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.005 276.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.007 196.1
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.008 261.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.011 159.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.011 196.1
Al (mp-134) <1 1 1> <0 0 1> 0.011 196.1
C (mp-48) <0 0 1> <1 0 0> 0.013 184.2
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.014 261.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.015 261.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.015 261.4
Ni (mp-23) <1 1 0> <0 0 1> 0.018 261.4
Ni (mp-23) <1 0 0> <1 0 0> 0.019 184.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.019 276.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.024 65.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.028 65.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.028 261.4
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.030 276.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.032 65.4
InAs (mp-20305) <1 0 0> <1 0 1> 0.034 112.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.037 196.1
C (mp-66) <1 1 1> <0 0 1> 0.037 65.4
CdS (mp-672) <0 0 1> <0 0 1> 0.038 196.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.039 276.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.039 276.3
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.039 112.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.043 159.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.049 159.5
TiO2 (mp-390) <1 0 1> <1 1 0> 0.057 159.5
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.058 159.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.063 326.8
LaF3 (mp-905) <1 0 0> <0 0 1> 0.065 326.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.067 159.5
Ni (mp-23) <1 1 1> <0 0 1> 0.069 65.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.069 326.8
Cu (mp-30) <1 1 1> <1 0 1> 0.071 112.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.073 196.1
BN (mp-984) <1 1 1> <1 0 0> 0.074 276.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.074 276.3
C (mp-48) <1 1 1> <1 0 0> 0.077 276.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.078 65.4
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.089 112.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
14 5 5 0 0 0
5 14 5 -0 0 0
5 5 16 0 0 0
0 -0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
92.5 -27.7 -22.1 -11.9 0 0
-27.7 92.5 -22.1 11.9 0 0
-22.1 -22.1 78.1 0 0 0
-11.9 11.9 0 282.1 0 0
0 0 0 0 282.1 -23.9
0 0 0 0 -23.9 240.5
Shear Modulus GV
4 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs3Bi2Br9 (mp-27544) 0.0721 0.000 3
Cs3Sb2Cl9 (mp-27629) 0.1816 0.000 3
Cs3Bi2Br9 (mp-680674) 0.1613 0.001 3
Cs3Sb2Br9 (mp-579560) 0.0896 0.000 3
Rb3Sb2Br9 (mp-28222) 0.0526 0.011 3
Ba8Nb6CoO24 (mp-640790) 0.5838 0.018 4
K4BaU3O12 (mp-19965) 0.7404 0.036 4
Sr4Re2NiO12 (mp-32309) 0.3796 0.011 4
Ba5Li2(WO5)3 (mp-566745) 0.7488 0.000 4
Ba6Lu2(WO6)3 (mp-19673) 0.5492 0.000 4
K6Ba2CaU6O24 (mp-691065) 0.5003 0.023 5
Ba4La2Ti3Nb2O18 (mp-684815) 0.6405 0.042 5
Ba3LaIn(WO6)2 (mp-705477) 0.5115 0.066 5
Ba2La2Zn(WO6)2 (mp-41236) 0.5558 0.108 5
Ba2La2Mn(WO6)2 (mp-566048) 0.5932 0.074 5
Ba3LaZnReWO12 (mp-705508) 0.3361 0.057 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Sb I
Final Energy/Atom
-2.6650 eV
Corrected Energy
-40.7208 eV
Uncorrected energy = -37.3098 eV Composition-based energy adjustment (-0.379 eV/atom x 9.0 atoms) = -3.4110 eV Corrected energy = -40.7208 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 84990
  • 89695
  • 39822
Submitted by
User remarks:
  • Tricesium phyllo-nonaiododiantmonate

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)