material

Cs2PbO3

ID:

mp-21521

DOI:

10.17188/1196969


Tags: Cesium trioxoplumbate

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
-1.548 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
6.07 g/cm3

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

Decomposes To
Stable
Band Gap
1.681 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 2908 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]
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.009 87.2
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.018 216.3
SiC (mp-8062) <1 1 0> <1 0 0> 0.018 216.3
InAs (mp-20305) <1 1 0> <1 0 0> 0.019 216.3
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.019 253.1
SiC (mp-8062) <1 0 0> <0 1 0> 0.021 343.6
SiC (mp-11714) <1 0 1> <1 1 0> 0.023 261.6
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.024 288.4
LiF (mp-1138) <1 1 1> <1 0 1> 0.028 116.7
CdSe (mp-2691) <1 1 0> <1 0 0> 0.037 216.3
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.046 91.7
GaSb (mp-1156) <1 1 0> <1 0 0> 0.048 216.3
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.049 91.7
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.055 245.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.056 275.1
GaN (mp-804) <1 0 1> <1 0 0> 0.063 288.4
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.064 343.6
Ni (mp-23) <1 0 0> <0 0 1> 0.064 183.4
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.064 343.6
Ag (mp-124) <1 0 0> <0 0 1> 0.065 275.1
PbSe (mp-2201) <1 1 0> <1 0 0> 0.066 216.3
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.071 196.3
GaP (mp-2490) <1 0 0> <0 1 0> 0.071 245.4
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.074 288.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.074 275.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.075 183.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.075 91.7
AlN (mp-661) <1 0 0> <1 0 0> 0.076 216.3
PbSe (mp-2201) <1 0 0> <0 1 0> 0.077 196.3
SrTiO3 (mp-4651) <1 1 1> <0 0 1> 0.077 275.1
C (mp-48) <0 0 1> <1 0 0> 0.081 288.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.084 72.1
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.085 87.2
CsI (mp-614603) <1 0 0> <0 0 1> 0.085 183.4
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.085 91.7
GaSe (mp-1943) <0 0 1> <1 0 0> 0.085 288.4
GaN (mp-804) <1 0 0> <1 1 1> 0.094 253.1
GaSb (mp-1156) <1 0 0> <0 1 0> 0.095 196.3
Au (mp-81) <1 0 0> <0 0 1> 0.096 275.1
GaN (mp-804) <0 0 1> <0 1 0> 0.097 245.4
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.107 98.2
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.111 245.4
CdSe (mp-2691) <1 0 0> <0 1 0> 0.113 196.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.117 288.4
GaP (mp-2490) <1 1 0> <0 1 0> 0.118 343.6
C (mp-48) <1 0 0> <0 1 0> 0.123 98.2
SiC (mp-8062) <1 1 1> <1 1 0> 0.128 261.6
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.129 288.4
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.132 343.6
AlN (mp-661) <1 0 1> <1 0 0> 0.136 72.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
53 25 25 0 0 0
25 56 12 0 0 0
25 12 84 0 0 0
0 0 0 3 0 0
0 0 0 0 21 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
26.9 -10.5 -6.6 0 0 0
-10.5 22.4 0.0 0 0 0
-6.6 0.0 14.0 0 0 0
0 0 0 369.3 0 0
0 0 0 0 46.9 0
0 0 0 0 0 97.1
Shear Modulus GV
16 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
34 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
4.71
Poisson's Ratio
0.35

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.15142 0.00000
0.00000 0.00000 0.00000 0.57103 0.00000 0.00000
-0.26428 0.79886 0.44492 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.95183 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.54 0.00 0.00
0.00 4.44 0.00
0.00 0.00 4.45
Dielectric Tensor εij (total)
32.60 0.00 0.00
0.00 189.13 0.00
0.00 0.00 25.70
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.47
Polycrystalline dielectric constant εpoly
(total)
82.47
Refractive Index n
2.12
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2PbO3 (mp-21461) 0.2488 0.000 3
Rb2PbO3 (mp-21489) 0.2490 0.002 3
K2ZrO3 (mp-18449) 0.2668 0.000 3
Rb2ZrO3 (mp-756156) 0.1359 0.000 3
Rb2SnO3 (mp-753798) 0.1040 0.000 3
SrVClO3 (mp-565869) 0.6437 0.000 4
VPbClO3 (mp-566304) 0.6637 0.000 4
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 O
Final Energy/Atom
-4.5885 eV
Corrected Energy
-59.1844 eV
Uncorrected energy = -55.0624 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Corrected energy = -59.1844 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2908
Submitted by
User remarks:
  • Cesium trioxoplumbate

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)