material

NiF3
ID:

mp-561428
DOI:

10.17188/1272064

Material Details

Final Magnetic Moment
0.984 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
-1.734 eV

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

Energy Above Hull / Atom
0.000 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
4.14 g/cm3

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

Decomposes To
Stable
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 [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
AlN (mp-661) <1 0 0> <0 0 1> 168.8
AlN (mp-661) <1 0 1> <0 0 1> 274.4
CeO2 (mp-20194) <1 1 1> <0 0 1> 147.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 325.7
AlN (mp-661) <0 0 1> <1 0 0> 325.7
AlN (mp-661) <1 1 0> <1 0 1> 136.9
AlN (mp-661) <1 1 1> <0 0 1> 316.6
BaF2 (mp-1029) <1 1 1> <0 0 1> 274.4
GaN (mp-804) <0 0 1> <0 0 1> 63.3
GaN (mp-804) <1 0 1> <0 0 1> 211.0
GaN (mp-804) <1 1 1> <0 0 1> 211.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 21.1
SiO2 (mp-6930) <1 0 0> <1 0 1> 136.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 105.5
SiO2 (mp-6930) <1 1 0> <0 0 1> 337.7
SiO2 (mp-6930) <1 1 1> <1 0 1> 205.4
KCl (mp-23193) <1 1 1> <0 0 1> 274.4
DyScO3 (mp-31120) <0 1 1> <1 0 1> 273.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 168.8
InAs (mp-20305) <1 0 0> <0 0 1> 189.9
InAs (mp-20305) <1 1 1> <0 0 1> 63.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 337.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 337.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 84.4
LiF (mp-1138) <1 0 0> <0 0 1> 337.7
LiF (mp-1138) <1 1 1> <0 0 1> 84.4
CdS (mp-672) <0 0 1> <0 0 1> 63.3
CdS (mp-672) <1 0 0> <1 1 1> 114.8
CdS (mp-672) <1 1 0> <1 0 1> 205.4
CdS (mp-672) <1 1 1> <1 0 0> 325.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 274.4
Ag (mp-124) <1 1 0> <0 0 1> 147.7
Te2W (mp-22693) <0 0 1> <0 0 1> 316.6
YVO4 (mp-19133) <1 0 0> <0 0 1> 189.9
Te2Mo (mp-602) <0 0 1> <0 0 1> 147.7
GaSe (mp-1943) <0 0 1> <0 0 1> 84.4
BN (mp-984) <0 0 1> <1 0 0> 65.1
BN (mp-984) <1 0 0> <0 0 1> 189.9
BN (mp-984) <1 1 0> <0 0 1> 274.4
BN (mp-984) <1 1 1> <0 0 1> 274.4
Ag (mp-124) <1 0 0> <0 0 1> 105.5
Ag (mp-124) <1 1 1> <0 0 1> 274.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 147.7
BN (mp-984) <1 0 1> <0 0 1> 232.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 63.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 63.3
MoS2 (mp-1434) <1 0 1> <0 0 1> 274.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 274.4
Al (mp-134) <1 1 0> <0 0 1> 337.7
Al (mp-134) <1 1 1> <0 0 1> 84.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
82 -4 38 -29 0 0
-4 82 38 29 0 0
38 38 122 0 0 0
-29 29 0 63 0 0
0 0 0 0 63 -29
0 0 0 0 -29 43
Compliance Tensor Sij (10-12Pa-1)
17.5 0.6 -5.7 7.8 0 0
0.6 17.5 -5.7 -7.8 0 0
-5.7 -5.7 11.7 0 0 0
7.8 -7.8 0 23.2 0 0
0 0 0 0 23.2 15.7
0 0 0 0 15.7 33.8
Shear Modulus GV
48 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
44 GPa
Elastic Anisotropy
2.75
Poisson's Ratio
0.15

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgPdF6 (mp-7921) 0.0705 0.000 3
LiBiF6 (mp-27419) 0.0409 0.000 3
NiRhF6 (mp-621721) 0.0812 0.000 3
CoPtF6 (mp-556810) 0.0513 0.000 3
ZnPbF6 (mp-13610) 0.0850 0.000 3
Cs2LiAl3F12 (mp-13634) 0.6418 0.000 4
AlH3 (mp-23933) 0.0797 0.009 2
MoF3 (mp-557539) 0.0549 0.000 2
MoF3 (mp-639100) 0.1484 0.000 2
PdF3 (mp-13679) 0.1286 0.000 2
TeO3 (mp-2552) 0.1022 0.020 2
TiTlWO5F (mp-690560) 0.7319 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
Ni: 6.2 eV
Pseudopotentials
VASP PAW: Ni_pv F
Final Energy/Atom
-3.7034 eV
Corrected Energy
-37.4810 eV
Uncorrected energy = -29.6270 eV Composition-based energy adjustment (-0.462 eV/atom x 6.0 atoms) = -2.7720 eV Composition-based energy adjustment (-2.541 eV/atom x 2.0 atoms) = -5.0820 eV Corrected energy = -37.4810 eV

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)