material

KCrO2

ID:

mp-561800

DOI:

10.17188/1272234


Tags: High pressure experimental phase Potassium chromate(III) Potassium chromium oxide (1/1/2)

Material Details

Final Magnetic Moment
3.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-2.123 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
4.03 g/cm3

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

Decomposes To
Stable
Band Gap
2.899 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.000 25.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.000 76.1
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.001 281.4
Au (mp-81) <1 1 1> <0 0 1> 0.001 211.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.002 76.1
AlN (mp-661) <0 0 1> <0 0 1> 0.006 8.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.007 160.6
GaTe (mp-542812) <1 0 0> <0 0 1> 0.012 135.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.017 76.1
AlN (mp-661) <1 1 0> <0 0 1> 0.019 135.2
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.020 126.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.021 211.3
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.024 84.5
Ag (mp-124) <1 1 1> <0 0 1> 0.026 211.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.038 270.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.038 270.4
GaTe (mp-542812) <1 1 0> <1 1 0> 0.044 195.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.046 270.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.048 135.2
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.055 262.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.065 262.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.065 135.2
SiC (mp-7631) <1 0 0> <0 0 1> 0.075 236.6
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.078 169.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.080 262.0
SiC (mp-7631) <1 0 1> <0 0 1> 0.086 143.7
C (mp-48) <0 0 1> <0 0 1> 0.088 101.4
Cu (mp-30) <1 1 1> <0 0 1> 0.091 160.6
AlN (mp-661) <1 1 1> <0 0 1> 0.095 143.7
C (mp-48) <1 0 1> <0 0 1> 0.097 278.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.102 321.1
SiC (mp-11714) <1 0 0> <0 0 1> 0.108 219.7
GaTe (mp-542812) <0 0 1> <1 0 0> 0.109 225.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.110 225.1
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.114 152.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.116 59.2
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.134 168.9
Si (mp-149) <1 1 0> <1 0 0> 0.136 168.9
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.137 270.4
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.138 160.6
SiC (mp-7631) <1 1 1> <0 0 1> 0.145 245.1
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.146 84.5
InAs (mp-20305) <1 1 0> <0 0 1> 0.146 270.4
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.147 270.4
SiC (mp-11714) <1 1 1> <0 0 1> 0.147 278.9
TePb (mp-19717) <1 1 0> <0 0 1> 0.151 304.2
SiC (mp-8062) <1 1 0> <0 0 1> 0.154 135.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.157 169.0
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.159 346.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.168 101.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
237 60 50 15 -0 -0
60 237 50 -15 0 -0
50 50 211 0 -0 -0
15 -15 0 53 -0 0
-0 0 -0 -0 53 15
-0 -0 -0 0 15 89
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.1 -0.9 -1.7 0 0
-1.1 4.8 -0.9 1.7 0 0
-0.9 -0.9 5.1 0 0 0
-1.7 1.7 0 20 0 0
0 0 0 0 20 -3.5
0 0 0 0 -3.5 11.9
Shear Modulus GV
74 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
111 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PrI2 (mp-569673) 0.6071 0.000 2
Sb2Te3 (mp-1201) 0.6102 1.017 2
SbTe (mp-7716) 0.6067 0.854 2
Ag2O (mp-7711) 0.5587 0.116 2
AlCl3 (mp-25470) 0.2252 0.910 2
TmTlO2 (mp-754541) 0.1108 0.100 3
Sr2IN (mp-569677) 0.1075 0.000 3
RbTmO2 (mp-7478) 0.1231 0.000 3
RbLuO2 (mp-7480) 0.0981 0.000 3
LuTlO2 (mp-754992) 0.1062 0.102 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Cr: 3.7 eV
Pseudopotentials
VASP PAW: K_sv Cr_pv O
Final Energy/Atom
-6.4218 eV
Corrected Energy
-29.1046 eV
-29.1046 eV = -25.6870 eV (uncorrected energy) - 2.0130 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 40267
  • 108818
  • 182236
Submitted by
User remarks:
  • High pressure experimental phase
  • Potassium chromium oxide (1/1/2)

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)