material

Tc3Ni
ID:

mp-867357
DOI:

10.17188/1312022

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
NM
Formation Energy / Atom
-0.104 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
10.76 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
GaN (mp-804) <1 1 1> <1 0 1> 0.010 274.2
C (mp-48) <0 0 1> <0 0 1> 0.010 100.4
TiO2 (mp-390) <1 1 0> <1 0 0> 0.021 210.0
SiC (mp-7631) <1 0 0> <1 1 0> 0.036 283.0
SiC (mp-7631) <1 1 0> <1 0 0> 0.036 163.4
SiC (mp-11714) <1 1 0> <1 0 0> 0.041 163.4
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.051 280.1
LaAlO3 (mp-2920) <1 1 1> <0 0 1> 0.053 125.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.057 75.3
SiC (mp-11714) <1 1 1> <0 0 1> 0.059 276.2
Au (mp-81) <1 1 1> <1 1 1> 0.065 333.1
KP(HO2)2 (mp-23959) <1 1 0> <1 0 1> 0.066 137.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.078 175.7
SiC (mp-8062) <1 1 1> <0 0 1> 0.083 100.4
SiC (mp-7631) <1 1 1> <1 0 0> 0.092 163.4
TePb (mp-19717) <1 1 1> <0 0 1> 0.104 75.3
LiNbO3 (mp-3731) <1 1 0> <1 0 0> 0.107 256.7
BN (mp-984) <1 1 1> <1 1 0> 0.112 202.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.112 25.1
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.117 239.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.126 25.1
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.142 163.4
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.145 25.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.153 326.4
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.154 186.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.158 75.3
Ag (mp-124) <1 1 1> <1 1 1> 0.168 333.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.170 161.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.183 161.7
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.195 239.9
InSb (mp-20012) <1 1 1> <0 0 1> 0.199 75.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.215 121.3
SiC (mp-11714) <1 0 0> <1 1 1> 0.217 95.2
CaCO3 (mp-3953) <0 0 1> <1 1 0> 0.219 242.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.223 140.0
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.231 142.8
C (mp-66) <1 1 1> <1 1 0> 0.234 242.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.234 80.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.236 175.7
AlN (mp-661) <0 0 1> <0 0 1> 0.237 25.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.239 326.4
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.240 142.8
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.248 326.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.254 256.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.266 301.3
BN (mp-984) <0 0 1> <1 1 0> 0.270 121.3
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.290 283.0
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.291 140.0
C (mp-66) <1 0 0> <1 1 0> 0.298 202.1
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.316 93.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
482 192 162 0 0 0
192 482 162 0 0 0
162 162 556 0 0 0
0 0 0 138 0 0
0 0 0 0 138 0
0 0 0 0 0 145
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.9 -0.5 0 0 0
-0.9 2.6 -0.5 0 0 0
-0.5 -0.5 2.1 0 0 0
0 0 0 7.3 0 0
0 0 0 0 7.3 0
0 0 0 0 0 6.9
Shear Modulus GV
151 GPa
Bulk Modulus KV
284 GPa
Shear Modulus GR
149 GPa
Bulk Modulus KR
283 GPa
Shear Modulus GVRH
150 GPa
Bulk Modulus KVRH
284 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.2645 0.028 4
CrFeCoNi (mp-1012640) 0.1909 0.118 4
CrFeCoNi (mp-1096923) 0.4021 0.193 4
AsAu3 (mp-984353) 0.0092 0.151 2
Ac3Yb (mp-972002) 0.0020 0.056 2
Ni3As (mp-976930) 0.0076 0.081 2
CoRe3 (mp-865960) 0.0072 0.000 2
MgGa2 (mp-1094629) 0.0063 0.051 2
Eu (mp-21462) 0.0066 0.046 1
Co (mp-987206) 0.0117 0.000 1
Co (mp-54) 0.0098 0.000 1
Na (mp-10172) 0.0107 0.000 1
Cs (mp-11832) 0.0108 0.035 1
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: Tc_pv Ni_pv
Final Energy/Atom
-9.3199 eV
Corrected Energy
-74.5593 eV
-74.5593 eV = -74.5593 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)