material

V3CoO8

ID:

mp-776864

DOI:

10.17188/1304513


Material Details

Final Magnetic Moment
3.998 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
-2.189 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.041 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
3.90 g/cm3

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

Decomposes To
V2CoO6 + VO2
Band Gap
0.621 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
Cm [8]
Hall
C 2y
Point Group
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]
TePb (mp-19717) <1 0 0> <1 0 0> 0.001 172.5
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.007 172.5
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.007 96.6
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.014 369.7
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.017 175.0
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.021 221.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 0> 0.021 197.2
C (mp-48) <0 0 1> <1 0 0> 0.022 73.9
BN (mp-984) <0 0 1> <1 0 0> 0.022 49.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.023 172.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.023 172.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.033 197.2
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.034 231.0
AlN (mp-661) <0 0 1> <1 0 0> 0.039 221.8
LiF (mp-1138) <1 1 1> <1 0 0> 0.042 172.5
AlN (mp-661) <1 0 0> <1 0 1> 0.055 233.3
CdS (mp-672) <1 0 0> <1 0 -1> 0.063 318.0
InAs (mp-20305) <1 1 1> <1 0 0> 0.065 197.2
CdTe (mp-406) <1 1 0> <1 0 0> 0.068 123.2
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.076 233.3
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.077 197.2
InSb (mp-20012) <1 1 0> <1 0 0> 0.081 123.2
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.085 116.7
SiC (mp-11714) <1 0 1> <1 0 0> 0.085 320.4
Ni (mp-23) <1 1 1> <1 0 0> 0.088 147.9
TiO2 (mp-390) <1 1 1> <1 1 -1> 0.098 268.2
BN (mp-984) <1 0 1> <0 1 1> 0.103 179.5
CdS (mp-672) <0 0 1> <1 0 0> 0.107 197.2
SiC (mp-7631) <1 0 0> <1 0 1> 0.111 233.3
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.112 320.4
NaCl (mp-22862) <1 1 0> <1 0 0> 0.112 320.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.117 161.7
TePb (mp-19717) <1 1 0> <1 0 0> 0.130 123.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.132 98.6
Ni (mp-23) <1 1 0> <1 0 0> 0.139 172.5
Te2W (mp-22693) <1 0 0> <1 0 1> 0.150 291.7
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.163 172.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.164 73.9
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.168 172.5
TeO2 (mp-2125) <0 1 0> <1 0 -1> 0.172 136.3
GaP (mp-2490) <1 1 1> <1 0 0> 0.173 320.4
Al (mp-134) <1 1 1> <1 0 0> 0.188 172.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.197 345.1
TiO2 (mp-390) <1 0 0> <1 0 0> 0.197 73.9
CsI (mp-614603) <1 1 0> <1 0 1> 0.198 175.0
MoS2 (mp-1434) <1 0 1> <0 1 1> 0.213 269.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.220 172.5
LiAlO2 (mp-3427) <1 1 1> <1 0 -1> 0.226 272.6
CdS (mp-672) <1 0 1> <1 0 0> 0.227 320.4
MgF2 (mp-1249) <1 0 1> <1 0 -1> 0.238 181.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
220 99 105 0 -5 0
99 295 93 0 -2 0
105 93 199 0 9 0
0 0 0 44 0 2
-5 -2 9 0 57 0
0 0 0 2 0 47
Compliance Tensor Sij (10-12Pa-1)
6.5 -1.3 -2.9 0 1 0
-1.3 4.2 -1.3 0 0.3 0
-2.9 -1.3 7.2 0 -1.4 0
0 0 0 22.9 0 -1.2
1 0.3 -1.4 0 17.9 0
0 0 0 -1.2 0 21.2
Shear Modulus GV
57 GPa
Bulk Modulus KV
145 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
55 GPa
Bulk Modulus KVRH
144 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrNb3NO7 (mp-775922) 0.6564 0.081 4
Ca2Ti6N2O11 (mp-755206) 0.5254 0.073 4
BaNb3NO7 (mp-776461) 0.6095 0.064 4
Li2V4O5F8 (mp-764711) 0.4676 0.075 4
Ag2Mo3SeO12 (mp-566624) 0.6491 0.009 4
V6O13 (mp-714921) 0.4479 0.027 2
V6O13 (mp-19457) 0.4597 0.023 2
NbO2 (mp-754698) 0.4978 0.099 2
V6O13 (mp-18896) 0.5176 0.026 2
V6O13 (mp-715617) 0.5450 0.045 2
V3CrO8 (mp-849352) 0.3712 0.037 3
TaAlO4 (mp-14333) 0.4128 0.000 3
V3FeO8 (mp-766844) 0.4286 0.215 3
V3FeO8 (mp-771199) 0.3472 0.040 3
V3NiO8 (mp-776184) 0.2346 0.050 3
Hg12SbBr(ClO3)2 (mp-642625) 0.6863 0.031 5
H6PbCI3N (mp-995227) 0.7088 0.040 5
MnH12C2(NCl2)2 (mp-569124) 0.7241 0.038 5
MnH12C2(NCl2)2 (mp-600219) 0.7357 0.039 5
MnH12C2(NCl2)2 (mp-698417) 0.6972 0.163 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
V: 3.25 eV
Co: 3.32 eV
Pseudopotentials
VASP PAW: V_pv Co O
Final Energy/Atom
-7.2982 eV
Corrected Energy
-100.1172 eV
-100.1172 eV = -87.5789 eV (uncorrected energy) - 6.9200 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)