material

Li2CuF4

ID:

mp-752843

DOI:

10.17188/1288826


Material Details

Final Magnetic Moment
1.000 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
-2.537 eV

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

Energy Above Hull / Atom
0.059 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
3.34 g/cm3

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

Decomposes To
CuF2 + LiF
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
Cmmm [65]
Hall
-C 2 2
Point Group
mmm
Crystal System
orthorhombic

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]
WS2 (mp-224) <0 0 1> <0 1 0> -0.088 150.1
MoS2 (mp-1434) <0 0 1> <0 1 0> -0.088 150.1
Mg (mp-153) <0 0 1> <0 1 0> -0.082 150.1
SiO2 (mp-6930) <1 0 1> <0 1 0> -0.037 281.4
MgF2 (mp-1249) <1 0 1> <0 1 0> -0.021 318.9
CdWO4 (mp-19387) <1 1 0> <0 1 0> -0.012 243.9
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.000 228.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 330.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 330.2
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.001 318.9
GaAs (mp-2534) <1 1 1> <1 0 0> 0.001 228.6
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.001 208.9
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.001 93.8
SiO2 (mp-6930) <0 0 1> <0 1 1> 0.002 261.1
AlN (mp-661) <1 0 1> <1 0 0> 0.003 177.8
AlN (mp-661) <0 0 1> <0 1 0> 0.003 168.8
ZnO (mp-2133) <0 0 1> <0 1 1> 0.004 261.1
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.007 254.0
KCl (mp-23193) <1 1 1> <0 1 0> 0.007 281.4
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.007 225.1
Ge (mp-32) <1 0 0> <1 0 0> 0.007 330.2
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.009 225.1
Ge (mp-32) <1 1 1> <1 0 0> 0.010 228.6
AlN (mp-661) <1 0 0> <1 1 0> 0.011 31.6
LaF3 (mp-905) <0 0 1> <0 1 0> 0.014 225.1
GaN (mp-804) <1 1 0> <0 1 0> 0.016 206.3
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.016 221.0
BN (mp-984) <0 0 1> <0 1 0> 0.016 93.8
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.018 243.9
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.019 300.1
Al (mp-134) <1 0 0> <1 0 1> 0.019 164.9
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.020 225.1
TiO2 (mp-2657) <1 1 0> <0 1 1> 0.020 156.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.021 221.0
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.022 290.4
PbSe (mp-2201) <1 1 0> <1 0 0> 0.023 330.2
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.025 262.6
GaSb (mp-1156) <1 1 0> <1 0 0> 0.028 330.2
WS2 (mp-224) <1 1 1> <0 1 0> 0.028 318.9
SiC (mp-11714) <1 0 0> <1 1 0> 0.030 31.6
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.031 318.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.031 203.2
LaF3 (mp-905) <1 0 1> <1 0 0> 0.031 279.4
InAs (mp-20305) <1 1 1> <0 1 1> 0.032 261.1
ZnO (mp-2133) <1 1 1> <0 1 0> 0.033 225.1
CdSe (mp-2691) <1 1 0> <1 0 0> 0.034 330.2
TePb (mp-19717) <1 1 0> <1 0 0> 0.034 304.8
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.034 164.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.035 146.2
TiO2 (mp-390) <0 0 1> <0 1 0> 0.035 131.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 35 12 0 0 0
35 86 41 0 0 0
12 41 93 0 0 0
0 0 0 28 0 0
0 0 0 0 -11 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
23.4 -10.2 1.5 0 0 0
-10.2 19.2 -7.2 0 0 0
1.5 -7.2 13.8 0 0 0
0 0 0 36.3 0 0
0 0 0 0 -94 0
0 0 0 0 0 36.7
Shear Modulus GV
19 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
41 GPa
Shear Modulus GVRH
43 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
-3.47
Poisson's Ratio
0.13

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Li_sv Cu_pv F
Final Energy/Atom
-4.4793 eV
Corrected Energy
-31.3553 eV
-31.3553 eV = -31.3553 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)