material

CsPbI3

ID:

mp-540839

DOI:

10.17188/1264827


Tags: Cesium triiodoplumbate(IV) High pressure experimental phase Cesium triiodoplumbate Cesium lead iodide

Material Details

Final Magnetic Moment
0.001 μB

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

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.047 eV

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

Energy Above Hull / Atom
0.000 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
4.98 g/cm3

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

Decomposes To
Stable
Band Gap
2.520 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

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

sign indicates spin ↑ ↓

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]
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.003 196.9
Cu (mp-30) <1 0 0> <1 0 0> 0.008 196.9
LaF3 (mp-905) <1 0 1> <0 0 1> 0.009 211.0
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.010 263.7
WS2 (mp-224) <1 0 0> <0 0 1> 0.010 316.5
C (mp-48) <1 0 1> <0 0 1> 0.033 158.2
ZnO (mp-2133) <1 0 1> <0 1 0> 0.033 177.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.037 196.9
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.042 206.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.046 263.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.049 263.7
Al (mp-134) <1 1 0> <0 1 1> 0.049 206.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.055 158.2
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.055 263.7
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.060 263.7
NdGaO3 (mp-3196) <1 1 1> <0 1 1> 0.063 206.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.063 263.7
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.065 263.7
SiC (mp-11714) <1 1 0> <0 1 0> 0.068 266.6
SiC (mp-8062) <1 1 1> <1 0 0> 0.070 196.9
SrTiO3 (mp-4651) <1 1 1> <0 1 1> 0.072 206.7
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.077 316.5
MoS2 (mp-1434) <1 0 0> <0 1 1> 0.087 206.7
C (mp-48) <1 0 0> <0 0 1> 0.087 263.7
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.088 158.2
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.093 263.7
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.094 263.7
CdS (mp-672) <1 0 0> <0 0 1> 0.094 263.7
Ni (mp-23) <1 0 0> <0 0 1> 0.095 263.7
MoS2 (mp-1434) <1 0 1> <0 1 1> 0.096 206.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.097 158.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.099 211.0
Cu (mp-30) <1 1 0> <0 0 1> 0.101 316.5
Ni (mp-23) <1 1 0> <0 0 1> 0.101 52.7
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.119 206.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.121 263.7
DyScO3 (mp-31120) <1 1 1> <0 1 1> 0.131 206.7
GaTe (mp-542812) <1 0 0> <0 0 1> 0.134 263.7
LiF (mp-1138) <1 1 0> <0 0 1> 0.136 211.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.138 316.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.143 263.7
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.148 316.5
C (mp-66) <1 0 0> <0 0 1> 0.159 263.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.164 316.5
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.169 263.7
Mg (mp-153) <1 1 1> <0 0 1> 0.175 263.7
AlN (mp-661) <1 0 0> <0 0 1> 0.176 263.7
WS2 (mp-224) <1 1 0> <0 0 1> 0.181 158.2
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.182 263.7
TbScO3 (mp-31119) <1 1 1> <0 1 1> 0.185 206.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
12 8 8 0 0 0
8 16 7 0 0 0
8 7 19 0 0 0
0 0 0 5 0 0
0 0 0 0 7 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
151.1 -59.8 -41.1 0 0 0
-59.8 99.2 -10.7 0 0 0
-41.1 -10.7 72.3 0 0 0
0 0 0 201.6 0 0
0 0 0 0 138.1 0
0 0 0 0 0 228.8
Shear Modulus GV
5 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
0.67
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
KTh(SbSe3)2 (mp-568904) 0.6117 0.000 4
BaLa(BiS3)2 (mp-555699) 0.6194 0.000 4
La2InCuSe5 (mp-21390) 0.7450 0.007 4
RbSnI3 (mp-29405) 0.1639 0.000 3
RbPbI3 (mp-23517) 0.1771 0.000 3
RbCaI3 (mp-998592) 0.2017 0.000 3
CsSnI3 (mp-27381) 0.1117 0.000 3
RbSnBr3 (mp-998778) 0.2148 0.000 3
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 Pb_d I
Final Energy/Atom
-2.8739 eV
Corrected Energy
-57.4775 eV
-57.4775 eV = -57.4775 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 250744
  • 27979
  • 161480
Submitted by
User remarks:
  • Cesium triiodoplumbate(IV)
  • High pressure experimental phase

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)