material

Ni3C

ID:

mp-7586

DOI:

10.17188/1291113


Tags: Nickel carbide (3/1)

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
Unknown
Formation Energy / Atom
0.058 eV

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

Energy Above Hull / Atom
0.058 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
7.95 g/cm3

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

Decomposes To
Ni + C
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

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]
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 346.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 164.2
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.002 310.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.005 237.2
C (mp-48) <0 0 1> <0 0 1> 0.016 164.2
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.024 127.7
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.026 219.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.033 273.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.041 164.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.054 219.0
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.075 177.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.086 237.2
SiC (mp-11714) <1 0 1> <0 0 1> 0.088 292.0
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.096 219.0
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.107 127.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.108 237.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.109 91.2
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.115 292.0
KCl (mp-23193) <1 1 0> <0 0 1> 0.128 292.0
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.131 124.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.138 146.0
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.142 310.2
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.146 146.0
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.152 118.6
Mg (mp-153) <0 0 1> <0 0 1> 0.159 164.2
TeO2 (mp-2125) <1 1 1> <1 1 1> 0.160 104.3
Al (mp-134) <1 1 0> <0 0 1> 0.161 91.2
AlN (mp-661) <1 0 0> <1 1 0> 0.162 205.4
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.186 219.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.201 127.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.208 328.5
CsI (mp-614603) <1 1 0> <1 0 0> 0.209 177.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.211 219.0
Mg (mp-153) <1 0 1> <1 0 1> 0.215 248.1
GaN (mp-804) <1 0 1> <1 0 1> 0.222 248.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.224 127.7
Te2W (mp-22693) <0 0 1> <1 0 0> 0.227 177.8
BN (mp-984) <1 1 0> <1 0 0> 0.232 296.4
BN (mp-984) <1 0 1> <0 0 1> 0.236 200.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.246 219.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.247 219.0
AlN (mp-661) <0 0 1> <0 0 1> 0.250 164.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.250 91.2
GaP (mp-2490) <1 0 0> <0 0 1> 0.252 91.2
GaN (mp-804) <1 0 0> <1 0 1> 0.260 248.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.263 164.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.263 219.0
GaTe (mp-542812) <1 0 0> <1 0 1> 0.263 310.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.264 164.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.266 91.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
273 161 152 -23 0 0
161 273 152 23 0 0
152 152 278 0 0 0
-23 23 0 89 0 0
0 0 0 0 89 -23
0 0 0 0 -23 56
Compliance Tensor Sij (10-12Pa-1)
6.9 -3.1 -2 2.5 0 0
-3.1 6.9 -2 -2.5 0 0
-2 -2 5.8 0 0 0
2.5 -2.5 0 12.5 0 0
0 0 0 0 12.5 5.1
0 0 0 0 5.1 19.9
Shear Modulus GV
71 GPa
Bulk Modulus KV
195 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
195 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
195 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: C Ni_pv
Final Energy/Atom
-6.5813 eV
Corrected Energy
-52.6507 eV
-52.6507 eV = -52.6507 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 17005

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)