material

CsScO2

ID:

mp-754826

DOI:

10.17188/1289591


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
Non-magnetic
Formation Energy / Atom
-3.004 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
3.70 g/cm3

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

Decomposes To
Stable
Band Gap
2.960 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic
  • 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]
GaN (mp-804) <0 0 1> <1 1 1> 0.000 143.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 165.5
Ge (mp-32) <1 0 0> <1 0 0> 0.006 165.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.006 165.5
C (mp-66) <1 0 0> <1 0 0> 0.007 165.5
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.014 143.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.014 117.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.028 82.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.062 82.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.066 117.0
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.079 248.2
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.089 248.2
Al (mp-134) <1 0 0> <1 0 0> 0.097 82.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.098 82.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.103 165.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.110 234.0
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.132 248.2
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.175 117.0
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.196 117.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.215 165.5
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.389 234.0
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.428 248.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.859 82.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.924 117.0
SiC (mp-7631) <1 1 0> <1 1 0> 0.978 234.0
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 1.049 165.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
72 59 59 0 0 0
59 72 59 0 0 0
59 59 72 0 0 0
0 0 0 27 0 0
0 0 0 0 27 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
50.8 -22.8 -22.8 0 0 0
-22.8 50.8 -22.8 0 0 0
-22.8 -22.8 50.8 0 0 0
0 0 0 37.6 0 0
0 0 0 0 37.6 0
0 0 0 0 0 37.6
Shear Modulus GV
19 GPa
Bulk Modulus KV
63 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
63 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
63 GPa
Elastic Anisotropy
2.60
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Sc_sv O
Final Energy/Atom
-6.9167 eV
Corrected Energy
-58.1430 eV
-58.1430 eV = -55.3338 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)