material

TeN2
ID:

mvc-13772
DOI:

10.17188/1318971

Warnings: [?]
  1. Volume change > 20.0%

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
Non-magnetic
Formation Energy / Atom
1.078 eV

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

Energy Above Hull / Atom
1.078 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
6.25 g/cm3

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

Decomposes To
N2 + Te
Band Gap
0.116 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

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]
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 308.6
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 308.6
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 208.9
AlN (mp-661) <0 0 1> <1 1 0> 176.3
AlN (mp-661) <1 0 1> <1 0 0> 195.6
AlN (mp-661) <1 1 0> <1 1 0> 220.4
AlN (mp-661) <1 0 0> <1 0 1> 208.9
AlN (mp-661) <1 1 1> <1 0 0> 277.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 146.7
CeO2 (mp-20194) <1 1 0> <0 1 1> 300.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 81.5
GaAs (mp-2534) <1 0 0> <1 0 0> 32.6
GaAs (mp-2534) <1 1 0> <1 0 0> 228.2
GaN (mp-804) <0 0 1> <1 0 0> 81.5
GaN (mp-804) <1 0 0> <1 0 -1> 82.0
GaN (mp-804) <1 0 1> <1 0 1> 156.7
GaN (mp-804) <1 1 0> <1 1 1> 265.5
GaN (mp-804) <1 1 1> <1 0 0> 244.5
SiO2 (mp-6930) <0 0 1> <1 1 -1> 173.8
SiO2 (mp-6930) <1 1 0> <1 0 -1> 327.8
KCl (mp-23193) <1 1 0> <1 1 0> 176.3
SiO2 (mp-6930) <1 0 0> <1 1 0> 220.4
SiO2 (mp-6930) <1 0 1> <1 0 0> 277.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 163.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 65.2
KCl (mp-23193) <1 0 0> <1 0 0> 81.5
InAs (mp-20305) <1 0 0> <1 0 0> 146.7
ZnSe (mp-1190) <1 1 0> <1 0 0> 228.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 308.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 130.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 220.4
DyScO3 (mp-31120) <1 0 0> <1 0 0> 228.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 32.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 16.3
KTaO3 (mp-3614) <1 1 0> <1 0 0> 114.1
KTaO3 (mp-3614) <1 1 1> <1 1 -1> 57.9
CdS (mp-672) <1 0 0> <1 0 0> 260.8
CdS (mp-672) <1 0 1> <1 1 0> 352.7
CdS (mp-672) <1 1 1> <1 0 0> 211.9
LiF (mp-1138) <1 1 1> <1 1 -1> 57.9
CdS (mp-672) <0 0 1> <1 0 0> 326.0
LiF (mp-1138) <1 0 0> <1 0 0> 16.3
LiF (mp-1138) <1 1 0> <1 0 0> 114.1
Te2W (mp-22693) <0 0 1> <1 0 0> 244.5
Te2W (mp-22693) <0 1 1> <1 0 0> 293.4
YVO4 (mp-19133) <0 0 1> <1 0 -1> 204.9
YVO4 (mp-19133) <1 1 0> <1 0 1> 261.2
TePb (mp-19717) <1 0 0> <1 0 0> 81.5
Ag (mp-124) <1 0 0> <1 0 0> 146.7
Ag (mp-124) <1 1 0> <1 1 1> 199.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaNiWO6 (mvc-14986) 0.4348 0.293 4
NaNiIO6 (mp-561926) 0.5787 0.000 4
SrGeTeO6 (mp-10341) 0.5797 0.000 4
Mn3Cr3(TeO8)2 (mp-772458) 0.5485 0.065 4
Mn3Cr3(SnO8)2 (mp-771095) 0.5983 0.082 4
SnO2 (mp-755071) 0.1947 0.057 2
TiO2 (mp-34688) 0.3116 0.014 2
IrO2 (mp-1014261) 0.3251 0.258 2
K2O (mp-684904) 0.1081 0.040 2
FeO2 (mp-25517) 0.0927 0.138 2
TiNbO4 (mp-755302) 0.2509 0.058 3
NbCrO4 (mp-771686) 0.2436 0.041 3
TiFeO4 (mp-773534) 0.2451 0.099 3
CrSbO4 (mp-774153) 0.2052 0.067 3
MnSbO4 (mp-774143) 0.1949 0.054 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Te N
Final Energy/Atom
-5.2710 eV
Corrected Energy
-31.6262 eV
-31.6262 eV = -31.6262 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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User remarks:
  • ion_substituition

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)