material

CoOF

ID:

mp-763326

DOI:

10.17188/1293410


Material Details

Final Magnetic Moment
11.934 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
-1.664 eV

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

Energy Above Hull / Atom
0.100 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
5.11 g/cm3

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

Decomposes To
CoO2 + CoF2
Band Gap
0.000 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
P41212 [92]
Hall
P 4abw 2nw
Point Group
422
Crystal System
tetragonal

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]
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.004 80.3
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.004 231.4
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.009 301.1
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.012 217.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.014 301.1
CaCO3 (mp-3953) <1 0 1> <1 0 1> 0.016 270.9
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.016 160.6
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.023 301.1
Mg (mp-153) <0 0 1> <0 0 1> 0.026 140.5
Mg (mp-153) <1 0 0> <0 0 1> 0.029 100.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.031 154.2
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.032 347.1
TiO2 (mp-390) <1 0 1> <1 0 1> 0.033 237.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.034 140.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.034 140.5
WS2 (mp-224) <1 0 0> <0 0 1> 0.035 180.7
NaCl (mp-22862) <1 0 0> <0 0 1> 0.038 160.6
MoS2 (mp-1434) <1 0 0> <1 1 0> 0.044 269.9
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.048 301.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.048 218.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.049 301.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.052 180.7
ZnO (mp-2133) <1 1 0> <1 0 0> 0.058 272.7
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.063 231.4
KCl (mp-23193) <1 1 0> <1 1 0> 0.063 115.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.065 308.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.070 80.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.072 77.1
GaSe (mp-1943) <0 0 1> <1 0 1> 0.089 101.6
Cu (mp-30) <1 1 1> <0 0 1> 0.089 160.6
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.091 169.3
GaSe (mp-1943) <1 0 1> <1 0 0> 0.093 136.3
C (mp-48) <0 0 1> <1 1 1> 0.095 173.9
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.096 154.2
LiF (mp-1138) <1 1 0> <1 1 1> 0.096 260.8
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.104 192.8
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.110 270.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.111 109.1
Mg (mp-153) <1 1 0> <1 0 1> 0.112 203.2
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.115 203.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.115 154.2
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.117 301.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.119 160.6
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.125 304.7
C (mp-48) <1 0 0> <1 0 0> 0.126 190.9
Al (mp-134) <1 0 0> <0 0 1> 0.126 80.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.129 261.0
MgO (mp-1265) <1 1 1> <1 0 0> 0.130 190.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.132 240.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.135 200.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
188 130 137 0 0 0
130 188 137 0 0 0
137 137 267 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
11.5 -5.9 -2.9 0 0 0
-5.9 11.5 -2.9 0 0 0
-2.9 -2.9 6.7 0 0 0
0 0 0 29.8 0 0
0 0 0 0 29.8 0
0 0 0 0 0 12.9
Shear Modulus GV
45 GPa
Bulk Modulus KV
161 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
156 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
158 GPa
Elastic Anisotropy
0.76
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlRe(WO4)2 (mvc-735) 0.4478 0.126 4
LiCo3(OF3)2 (mp-850982) 0.4614 0.086 4
LiV3(OF3)2 (mp-868491) 0.4458 0.046 4
LiV2OF5 (mp-765780) 0.4472 0.031 4
LiFe3(OF3)2 (mp-779990) 0.4625 0.016 4
SnO2 (mvc-15363) 0.3207 0.069 2
MnO2 (mvc-12022) 0.3345 0.000 2
CoO2 (mvc-14149) 0.2929 0.000 2
MnO2 (mp-19395) 0.3358 0.000 2
MnO2 (mp-19326) 0.3070 0.008 2
MnOF (mp-849587) 0.2349 0.042 3
CoOF (mp-853161) 0.2370 0.104 3
CoOF (mp-763938) 0.1684 0.101 3
MnOF (mp-764025) 0.0758 0.027 3
CoOF (mp-778833) 0.2191 0.128 3
SrLaMnRuO6 (mp-39239) 0.6543 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Co O F
Final Energy/Atom
-5.2940 eV
Corrected Energy
-73.8337 eV
-73.8337 eV = -63.5286 eV (uncorrected energy) - 7.4960 eV (MP Advanced Correction) - 2.8092 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)