material

Ni3TeO6

ID:

mp-19448

DOI:

10.17188/1194460


Tags: Trinickel tellurate Trinickel(II) tellurium(VI) hexaoxide

Material Details

Final Magnetic Moment
6.000 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
-1.215 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
6.18 g/cm3

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

Decomposes To
Stable
Band Gap
1.689 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 [146]
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]
GaN (mp-804) <0 0 1> <0 0 1> 0.000 277.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 208.3
Ni (mp-23) <1 1 1> <0 0 1> 0.003 277.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.010 277.7
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.019 124.7
AlN (mp-661) <0 0 1> <0 0 1> 0.021 162.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.024 300.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.025 215.9
GaN (mp-804) <1 0 1> <0 0 1> 0.027 323.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.032 300.8
CdS (mp-672) <1 0 1> <1 0 1> 0.034 226.8
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.058 72.0
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.059 124.7
LiTaO3 (mp-3666) <1 1 1> <1 1 1> 0.060 126.8
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.063 75.6
Mg (mp-153) <1 0 1> <0 0 1> 0.073 323.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.073 277.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.090 300.8
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.092 72.0
Fe2O3 (mp-24972) <1 1 1> <1 1 1> 0.092 126.8
Fe2O3 (mp-24972) <1 1 0> <1 1 0> 0.092 124.7
TiO2 (mp-390) <1 0 1> <0 0 1> 0.092 277.7
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.093 75.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.095 69.4
CdTe (mp-406) <1 1 1> <0 0 1> 0.097 300.8
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.097 23.1
C (mp-48) <0 0 1> <0 0 1> 0.106 69.4
Cu (mp-30) <1 1 0> <0 0 1> 0.111 92.6
Au (mp-81) <1 1 0> <0 0 1> 0.115 370.2
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.117 287.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.118 92.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.119 300.8
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.134 277.7
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.136 231.4
Au (mp-81) <1 0 0> <0 0 1> 0.139 370.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.148 69.4
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.149 138.8
Ag (mp-124) <1 1 0> <0 0 1> 0.151 370.2
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.153 347.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.154 23.1
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.163 92.6
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.167 208.3
GaN (mp-804) <1 0 0> <1 0 1> 0.169 151.2
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.169 231.4
GaN (mp-804) <1 1 0> <1 0 0> 0.178 144.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.194 92.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.195 300.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.197 347.1
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.205 215.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.211 277.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
277 117 96 6 1 0
117 277 96 -6 -1 0
96 96 245 -0 -0 0
6 -6 -0 73 0 -1
1 -1 -0 0 73 6
0 0 0 -1 6 80
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.6 -1.2 -0.5 -0.1 0
-1.6 4.7 -1.2 0.5 0.1 0
-1.2 -1.2 5.1 0 0 0
-0.5 0.5 0 13.7 0 0.2
-0.1 0.1 0 0 13.7 -1
0 0 0 0.2 -1 12.6
Shear Modulus GV
78 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
77 GPa
Bulk Modulus KR
156 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
157 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.73 0.00 0.01
0.00 4.72 0.01
0.01 0.01 4.74
Dielectric Tensor εij (total)
9.78 0.30 0.81
0.30 9.55 0.56
0.81 0.56 10.88
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.73
Polycrystalline dielectric constant εpoly
(total)
10.07
Refractive Index n
2.17
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
38
U Values
Ni: 6.2 eV
Pseudopotentials
VASP PAW: O Ni_pv Te
Final Energy/Atom
-5.1534 eV
Corrected Energy
-62.2396 eV
-62.2396 eV = -51.5339 eV (uncorrected energy) - 6.4920 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 240377
  • 27076
User remarks:
  • DEPRECATED
  • SEVERE BUG IN ICSD CONVERSION

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)