material

LiCuF3

ID:

mp-758052

DOI:

10.17188/1290970


Material Details

Final Magnetic Moment
2.012 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
-2.353 eV

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

Energy Above Hull / Atom
0.009 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
3.97 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
R3c [161]
Hall
R 3 2"c
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 ↑ ↓

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]
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 68.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 273.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 273.6
C (mp-48) <0 0 1> <0 0 1> 0.001 68.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.002 22.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.002 215.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.002 68.4
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.006 124.6
Au (mp-81) <1 0 0> <0 0 1> 0.006 364.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.008 287.7
Mg (mp-153) <0 0 1> <0 0 1> 0.008 273.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.009 205.2
Ag (mp-124) <1 0 0> <0 0 1> 0.009 364.8
Mg (mp-153) <1 0 1> <0 0 1> 0.009 319.2
Cu (mp-30) <1 1 1> <0 0 1> 0.012 22.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.013 296.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.013 342.0
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.015 342.0
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.016 215.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.017 296.4
CdS (mp-672) <1 0 1> <1 0 1> 0.021 226.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.021 296.4
Au (mp-81) <1 1 1> <0 0 1> 0.022 91.2
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.022 342.0
AlN (mp-661) <0 0 1> <0 0 1> 0.023 159.6
Cu (mp-30) <1 0 0> <0 0 1> 0.025 250.8
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.025 159.6
SiC (mp-11714) <1 1 0> <0 0 1> 0.026 273.6
Ag (mp-124) <1 1 0> <0 0 1> 0.034 364.8
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.036 143.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.038 91.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.039 205.2
Si (mp-149) <1 1 0> <0 0 1> 0.043 342.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.045 159.6
Ni (mp-23) <1 1 1> <0 0 1> 0.045 273.6
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.046 75.5
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.046 342.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.047 114.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.048 159.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.049 159.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.051 114.0
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.053 124.6
LiTaO3 (mp-3666) <1 1 1> <1 1 1> 0.053 126.7
Ag (mp-124) <1 1 1> <0 0 1> 0.054 91.2
Fe2O3 (mp-24972) <1 1 1> <1 1 1> 0.055 126.7
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.058 71.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.059 228.0
BN (mp-984) <0 0 1> <0 0 1> 0.059 205.2
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.059 159.6
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.060 124.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
98 72 56 -6 0 -0
72 98 56 6 -0 -0
56 56 120 0 0 -0
-6 6 0 15 -0 -0
0 -0 0 -0 15 -6
-0 -0 -0 -0 -6 13
Compliance Tensor Sij (10-12Pa-1)
28.1 -19.6 -3.9 18.9 0 0
-19.6 28.1 -3.9 -18.9 0 0
-3.9 -3.9 12 0 0 0
18.9 -18.9 0 82.4 0 0
0 0 0 0 82.4 37.7
0 0 0 0 37.7 95.4
Shear Modulus GV
17 GPa
Bulk Modulus KV
76 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
76 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
76 GPa
Elastic Anisotropy
1.71
Poisson's Ratio
0.41

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg2MoWO6 (mvc-5910) 0.1808 0.024 4
Mg2VWO6 (mvc-5881) 0.1563 0.031 4
Mg2TaWO6 (mvc-5863) 0.1928 0.100 4
Mg2CrWO6 (mvc-5960) 0.1441 0.048 4
Li3Fe(SbO3)4 (mp-772701) 0.2658 0.066 4
Rh2S3 (mp-974381) 0.5278 0.002 2
Sc2O3 (mp-754455) 0.5269 0.087 2
Tm2S3 (mp-14787) 0.5362 0.020 2
Lu2S3 (mp-2826) 0.5356 0.000 2
Fe2O3 (mp-777192) 0.5061 0.143 2
AgBiO3 (mp-23548) 0.2071 0.047 3
LiVF3 (mp-765545) 0.1311 0.045 3
MgMnO3 (mp-770618) 0.2025 0.000 3
MnZnO3 (mp-770583) 0.1506 0.005 3
ZnGeO3 (mp-8285) 0.2145 0.035 3
Li4Mn2TeWO12 (mp-768044) 0.3449 0.059 5
Li4Fe2TeWO12 (mp-768021) 0.2591 0.075 5
Li4Cr2TeWO12 (mp-775566) 0.3793 0.080 5
Li4ZrNb(TeO6)2 (mp-756177) 0.5473 0.058 5
Li4V2CrTeO12 (mp-775632) 0.5535 0.103 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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Cu_pv F
Final Energy/Atom
-4.4064 eV
Corrected Energy
-44.0645 eV
-44.0645 eV = -44.0645 eV (uncorrected energy)

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)