material

Cs4ZnO3

ID:

mp-1019612

DOI:

10.17188/1350806

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Tetracesium neso-oxozincate(II) High pressure experimental phase

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
-1.447 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
4.77 g/cm3

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

Decomposes To
Stable
Band Gap
1.680 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Cu (mp-30) <1 0 0> <0 1 0> 0.005 327.0
CdS (mp-672) <1 0 1> <0 1 0> 0.007 327.0
C (mp-48) <0 0 1> <0 1 0> 0.013 233.5
MgO (mp-1265) <1 0 0> <0 1 0> 0.025 327.0
SiC (mp-11714) <1 0 1> <0 1 0> 0.026 327.0
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.027 186.8
GaN (mp-804) <1 0 0> <0 1 0> 0.028 233.5
TiO2 (mp-390) <1 0 0> <1 0 -1> 0.029 146.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.031 137.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 -1> 0.031 153.8
MgO (mp-1265) <1 1 0> <0 1 0> 0.041 280.3
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.043 137.4
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.043 327.0
CeO2 (mp-20194) <1 1 1> <1 1 -1> 0.056 153.8
BN (mp-984) <0 0 1> <0 1 0> 0.056 327.0
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.058 327.0
Si (mp-149) <1 1 1> <1 1 -1> 0.058 153.8
GaN (mp-804) <0 0 1> <0 1 0> 0.059 327.0
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.060 139.8
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.063 233.5
C (mp-66) <1 1 0> <0 1 0> 0.063 327.0
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.066 327.0
ZnO (mp-2133) <1 0 1> <0 1 0> 0.066 140.1
LaF3 (mp-905) <1 0 0> <0 1 0> 0.076 327.0
AlN (mp-661) <1 1 0> <0 1 0> 0.077 186.8
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.090 327.0
GaN (mp-804) <1 0 1> <0 1 0> 0.093 233.5
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.093 233.5
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.094 233.5
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.097 233.5
LaF3 (mp-905) <1 0 1> <0 0 1> 0.098 137.4
TiO2 (mp-390) <1 0 1> <0 1 0> 0.100 280.3
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.111 327.0
C (mp-66) <1 0 0> <0 1 0> 0.112 327.0
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.114 327.0
LiGaO2 (mp-5854) <1 1 0> <1 0 -1> 0.114 146.6
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.122 327.0
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.137 280.3
SiC (mp-8062) <1 1 0> <0 1 0> 0.140 327.0
Al (mp-134) <1 0 0> <0 1 0> 0.148 280.3
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.164 327.0
BN (mp-984) <1 0 1> <0 1 0> 0.165 327.0
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.166 280.3
C (mp-48) <1 0 0> <0 1 0> 0.168 327.0
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.169 327.0
GaP (mp-2490) <1 1 1> <1 1 -1> 0.170 153.8
Cu (mp-30) <1 1 0> <0 1 0> 0.170 327.0
LiF (mp-1138) <1 0 0> <0 1 0> 0.171 280.3
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.171 327.0
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.174 327.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
34 13 14 0 4 0
13 26 11 0 1 0
14 11 36 0 2 0
0 0 0 8 0 0
4 1 2 0 8 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
39.9 -14.8 -9.9 0 -13.1 0
-14.8 50.6 -10 0 0.1 0
-9.9 -10 34.9 0 -2.2 0
0 0 0 131.6 0 -1.7
-13.1 0.1 -2.2 0 129.8 0
0 0 0 -1.7 0 161.9
Shear Modulus GV
8 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
18 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaLiBO3 (mp-6499) 0.6248 0.000 4
Ba4GaN3O (mp-1019516) 0.7114 0.064 4
KLiCO3 (mp-562137) 0.6257 0.000 4
LiFeBO3 (mp-769690) 0.5692 0.089 4
LiMnBO3 (mp-769939) 0.6904 0.097 4
Bi2O3 (mp-37036) 0.7230 0.091 2
K3BS3 (mp-29975) 0.6330 0.000 3
Cs3BS3 (mp-30222) 0.5922 0.000 3
Rb3BS3 (mp-29977) 0.5811 0.000 3
Na3BO3 (mp-30975) 0.6155 0.000 3
Na3CoO3 (mp-776646) 0.5961 0.036 3
Cs3NaLi2(BO3)2 (mp-607931) 0.7189 0.000 5
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 Zn O
Final Energy/Atom
-3.6242 eV
Corrected Energy
-124.4022 eV
-124.4022 eV = -115.9747 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 423335
Submitted by
User remarks:
  • Tetracesium neso-oxozincate(II)
  • 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)