material

RbCrO2

ID:

mp-772231

DOI:

10.17188/1301119


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
-2.002 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
5.15 g/cm3

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

Decomposes To
Stable
Band Gap
2.800 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 ↑ ↓

  • 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]
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 165.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.003 113.3
Al (mp-134) <1 1 1> <0 0 1> 0.005 113.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.005 61.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.007 183.1
CdS (mp-672) <0 0 1> <0 0 1> 0.013 61.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.022 270.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.028 113.3
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.030 139.5
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.030 165.6
Mg (mp-153) <0 0 1> <0 0 1> 0.030 8.7
BN (mp-984) <0 0 1> <0 0 1> 0.031 104.6
InP (mp-20351) <1 1 1> <0 0 1> 0.031 61.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.032 165.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.036 78.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.039 217.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.039 113.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.044 270.2
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.049 252.8
Mg (mp-153) <1 1 0> <0 0 1> 0.051 87.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.067 270.2
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.073 156.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.075 340.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.079 8.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.080 8.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.081 156.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.083 139.5
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.086 322.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.090 119.3
WS2 (mp-224) <1 0 0> <1 0 0> 0.094 179.0
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.095 52.3
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.097 103.3
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.113 139.5
GaTe (mp-542812) <0 0 1> <0 0 1> 0.113 305.1
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.129 340.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.139 113.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.140 113.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.141 179.0
LaF3 (mp-905) <1 1 0> <0 0 1> 0.144 279.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.154 322.5
BN (mp-984) <1 0 1> <0 0 1> 0.155 217.9
KCl (mp-23193) <1 1 0> <0 0 1> 0.163 174.3
NaCl (mp-22862) <1 1 1> <0 0 1> 0.164 165.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.164 139.5
Cu (mp-30) <1 1 0> <0 0 1> 0.167 279.0
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.171 238.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.178 61.0
C (mp-66) <1 1 1> <0 0 1> 0.184 270.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.190 179.0
InSb (mp-20012) <1 1 0> <0 0 1> 0.193 313.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
230 59 45 13 0 0
59 230 45 -13 -0 0
45 45 211 0 0 0
13 -13 0 47 0 -0
0 -0 0 0 47 13
0 0 0 -0 13 86
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.2 -0.8 -1.7 0 0
-1.2 4.9 -0.8 1.7 0 0
-0.8 -0.8 5.1 0 0 0
-1.7 1.7 0 22 0 0
0 0 0 0 22 -3.3
0 0 0 0 -3.3 12.2
Shear Modulus GV
71 GPa
Bulk Modulus KV
108 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
108 GPa
Elastic Anisotropy
0.66
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.97 0.00 0.00
0.00 4.97 0.00
0.00 0.00 3.91
Dielectric Tensor εij (total)
11.51 0.00 -0.00
0.00 11.51 0.00
-0.00 0.00 8.64
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.62
Polycrystalline dielectric constant εpoly
(total)
10.55
Refractive Index n
2.15
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Cr: 3.7 eV
Pseudopotentials
VASP PAW: Rb_sv Cr_pv O
Final Energy/Atom
-6.2661 eV
Corrected Energy
-28.4821 eV
-28.4821 eV = -25.0645 eV (uncorrected energy) - 2.0130 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
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)