material

LiNiF3

ID:

mp-764362

DOI:

10.17188/1294807


Material Details

Final Magnetic Moment
4.000 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
-2.538 eV

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

Energy Above Hull / Atom
0.020 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
3.81 g/cm3

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

Decomposes To
Li2NiF4 + NiF2
Band Gap
4.839 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
R3 [148]
Hall
-R 3
Point Group
3
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 ↑ ↓

  • 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]
Te2W (mp-22693) <0 1 0> <1 0 0> 0.001 216.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.001 68.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.001 22.9
C (mp-48) <0 0 1> <0 0 1> 0.002 68.7
TePb (mp-19717) <1 1 1> <0 0 1> 0.003 297.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.006 297.8
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.006 124.8
AlN (mp-661) <0 0 1> <0 0 1> 0.007 160.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.008 68.7
Mg (mp-153) <1 0 1> <0 0 1> 0.009 320.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.010 274.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.010 274.9
CdS (mp-672) <1 0 1> <1 0 1> 0.014 226.9
Au (mp-81) <1 0 0> <0 0 1> 0.017 366.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.021 288.3
Ni (mp-23) <1 1 1> <0 0 1> 0.021 274.9
Mg (mp-153) <0 0 1> <0 0 1> 0.031 274.9
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.032 206.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.034 216.2
GaN (mp-804) <0 0 1> <0 0 1> 0.035 274.9
Ag (mp-124) <1 0 0> <0 0 1> 0.035 366.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.038 206.1
Cu (mp-30) <1 1 1> <0 0 1> 0.039 22.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.054 297.8
Au (mp-81) <1 1 1> <0 0 1> 0.056 91.6
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.058 75.6
GaP (mp-2490) <1 1 0> <0 0 1> 0.058 343.6
GaN (mp-804) <1 0 1> <0 0 1> 0.059 320.7
Ag (mp-124) <1 1 0> <0 0 1> 0.059 366.5
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.059 274.9
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.060 343.6
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.061 72.1
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.061 124.8
Cu (mp-30) <1 0 0> <0 0 1> 0.061 251.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.062 160.3
LiTaO3 (mp-3666) <1 1 1> <1 1 1> 0.062 126.9
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.062 343.6
AlN (mp-661) <1 0 0> <0 0 1> 0.063 206.1
Fe2O3 (mp-24972) <1 1 1> <1 1 1> 0.064 126.9
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.064 75.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.064 144.1
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.067 72.1
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.067 124.8
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.068 91.6
AlN (mp-661) <1 1 1> <1 1 1> 0.071 253.8
Au (mp-81) <1 1 0> <0 0 1> 0.076 366.5
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.082 216.2
Cu (mp-30) <1 1 0> <0 0 1> 0.088 91.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.092 229.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.092 160.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
137 54 57 -5 5 0
54 137 57 5 -5 0
57 57 119 0 -0 0
-5 5 0 39 0 -5
5 -5 -0 0 39 -5
0 0 0 -5 -5 42
Compliance Tensor Sij (10-12Pa-1)
9.8 -2.6 -3.5 1.7 -1.5 0
-2.6 9.8 -3.5 -1.7 1.5 0
-3.5 -3.5 11.7 0 0 0
1.7 -1.7 0 26.2 0 3.1
-1.5 1.5 0 0 26.2 3.4
0 0 0 3.1 3.4 24.9
Shear Modulus GV
39 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
38 GPa
Bulk Modulus KR
81 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
81 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.31 -0.00 0.00
-0.00 2.31 0.00
0.00 0.00 2.31
Dielectric Tensor εij (total)
6.50 -0.01 0.02
-0.01 8.91 0.78
0.02 0.78 6.73
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.31
Polycrystalline dielectric constant εpoly
(total)
7.38
Refractive Index n
1.52
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
72
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Li_sv Ni_pv F
Final Energy/Atom
-4.4945 eV
Corrected Energy
-49.2728 eV
-49.2728 eV = -44.9448 eV (uncorrected energy) - 4.3280 eV (MP Advanced Correction)

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)