material

CsPbI3

ID:

mp-540839

DOI:

10.17188/1264827


Tags: Cesium triiodoplumbate Cesium lead 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
Unknown
Formation Energy / Atom
-1.053 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
8
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Pb_d I
Final Energy/Atom
-2.8753 eV
Corrected Energy
-57.5067 eV
-57.5067 eV = -57.5067 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
2.97 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
2.99 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
4.28 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
4.31 eV
derivative discontinuity
functional
GLLB-SC
1.31 eV

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ICSD IDs
  • 161480
  • 27979

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)