material

Cu2OF2

ID:

mp-754084

DOI:

10.17188/1289240


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
AFM
Formation Energy / Atom
-1.459 eV

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

Energy Above Hull / Atom
0.021 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
3.80 g/cm3

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

Decomposes To
CuF2 + CuO
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
Fddd [70]
Hall
F 2 2 1d
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
SiC (mp-11714) <1 0 0> <1 0 0> 0.004 94.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.007 311.5
C (mp-66) <1 0 0> <0 1 0> 0.007 205.0
SiC (mp-11714) <1 1 0> <0 1 0> 0.008 273.3
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.008 311.5
LaAlO3 (mp-2920) <1 1 0> <0 0 1> 0.008 124.6
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.010 62.3
MgO (mp-1265) <1 0 0> <0 1 0> 0.013 273.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.014 249.2
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.015 249.2
CdTe (mp-406) <1 1 0> <0 0 1> 0.016 62.3
TiO2 (mp-390) <1 1 1> <0 1 0> 0.016 273.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.018 282.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.018 282.1
Mg (mp-153) <1 0 0> <1 0 0> 0.018 282.1
InSb (mp-20012) <1 1 0> <0 0 1> 0.021 62.3
Mg (mp-153) <0 0 1> <1 0 0> 0.022 282.1
WSe2 (mp-1821) <1 0 1> <0 1 0> 0.022 205.0
SiC (mp-11714) <1 1 1> <0 1 0> 0.025 273.3
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.027 188.1
BN (mp-984) <1 0 1> <1 1 1> 0.030 263.8
CdS (mp-672) <1 1 0> <0 0 1> 0.031 249.2
GaSe (mp-1943) <0 0 1> <0 1 0> 0.035 205.0
SiC (mp-8062) <1 1 0> <0 0 1> 0.041 249.2
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.043 282.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.045 311.5
TePb (mp-19717) <1 1 0> <0 0 1> 0.047 62.3
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.052 205.0
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.061 116.2
C (mp-66) <1 1 0> <1 1 0> 0.065 232.5
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.067 205.0
GaN (mp-804) <1 0 0> <1 0 0> 0.069 282.1
Ni (mp-23) <1 1 0> <0 1 1> 0.069 277.4
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.079 205.0
C (mp-48) <0 0 1> <1 1 1> 0.082 131.9
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.088 225.6
LiF (mp-1138) <1 1 1> <1 1 0> 0.093 116.2
AlN (mp-661) <1 0 0> <1 0 0> 0.094 94.0
Fe2O3 (mp-24972) <1 0 0> <0 1 1> 0.098 277.4
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.108 282.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.108 186.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.110 282.1
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.111 112.8
SiO2 (mp-6930) <1 0 1> <0 1 1> 0.112 277.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.113 311.5
GaTe (mp-542812) <0 0 1> <1 0 1> 0.114 225.6
AlN (mp-661) <0 0 1> <1 1 1> 0.117 263.8
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.124 249.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.133 311.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.135 311.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
96 30 48 0 0 0
30 75 16 0 0 0
48 16 27 0 0 0
0 0 0 5 0 0
0 0 0 0 41 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
101.4 -2.1 -178 0 0 0
-2.1 15.3 -5.4 0 0 0
-178 -5.4 354.5 0 0 0
0 0 0 211.6 0 0
0 0 0 0 24.6 0
0 0 0 0 0 169
Shear Modulus GV
17 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
20.28
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr2OF2 (mp-766796) 0.1264 0.777 3
Cr2OF2 (mp-764221) 0.6262 0.088 3
Cu2OF2 (mp-759897) 0.5673 0.035 3
Cu2Cl2O (mp-23516) 0.5596 0.022 3
Pt(S3N)2 (mp-1080096) 0.6435 1.115 3
NiO2 (mp-715356) 0.6539 0.578 2
PdCl2 (mp-1018888) 0.6508 0.030 2
NiO2 (mp-634706) 0.6515 0.764 2
NiO2 (mp-714876) 0.6236 0.578 2
NiO2 (mp-25599) 0.6235 0.578 2
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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cu_pv O F
Final Energy/Atom
-4.5159 eV
Corrected Energy
-48.3809 eV
Uncorrected energy = -45.1589 eV Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV Corrected energy = -48.3809 eV

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)