material

Ta4N5

ID:

mp-8046

DOI:

10.17188/1307911


Tags: Tetratantalum pentanitride

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
-1.307 eV

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

Energy Above Hull / Atom
0.026 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
12.90 g/cm3

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

Decomposes To
Ta5N6 + Ta3N5
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
I4/m [87]
Hall
-I 4
Point Group
4/m
Crystal System
tetragonal

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]
GaAs (mp-2534) <1 1 0> <1 0 1> 0.001 280.3
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.004 280.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.017 190.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.028 190.4
TiO2 (mp-390) <1 1 0> <1 1 0> 0.030 209.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.031 237.9
Ge (mp-32) <1 1 0> <1 0 1> 0.035 280.3
Si (mp-149) <1 0 0> <0 0 1> 0.038 237.9
C (mp-48) <1 1 0> <1 1 0> 0.062 167.6
SiC (mp-8062) <1 0 0> <0 0 1> 0.072 95.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.123 190.4
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.132 280.3
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.140 167.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.141 190.4
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.145 167.6
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.161 209.5
WS2 (mp-224) <1 0 1> <1 0 0> 0.216 325.9
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.230 118.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.232 207.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.234 207.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.238 190.4
DyScO3 (mp-31120) <1 1 1> <1 1 0> 0.238 209.5
Ni (mp-23) <1 1 1> <1 0 0> 0.239 237.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.255 325.9
C (mp-48) <0 0 1> <1 1 0> 0.256 41.9
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.263 335.2
GdScO3 (mp-5690) <0 1 0> <1 0 1> 0.267 224.2
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.268 167.6
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.272 280.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.313 190.4
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.329 293.3
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.330 224.2
LiF (mp-1138) <1 0 0> <1 0 1> 0.332 168.2
Mg (mp-153) <1 0 0> <1 0 0> 0.354 118.5
ZnO (mp-2133) <1 0 1> <1 1 1> 0.366 317.0
Mg (mp-153) <1 1 1> <0 0 1> 0.374 237.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.374 237.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.380 325.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.396 237.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.397 325.9
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.401 280.3
C (mp-66) <1 0 0> <1 0 0> 0.408 296.3
TbScO3 (mp-31119) <1 1 1> <1 1 0> 0.417 209.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.421 190.4
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.422 209.5
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.428 209.5
TeO2 (mp-2125) <1 1 1> <1 0 0> 0.433 207.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.439 142.8
NaCl (mp-22862) <1 1 0> <1 0 1> 0.442 280.3
BN (mp-984) <1 0 1> <1 0 1> 0.443 336.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
718 133 133 -0 0 -0
133 559 140 58 0 0
133 140 559 -58 0 -0
-0 58 -58 167 -0 0
0 0 0 -0 133 -0
-0 0 -0 0 -0 133
Compliance Tensor Sij (10-12Pa-1)
1.5 -0.3 -0.3 0 0 0
-0.3 2.1 -0.6 -0.9 0 0
-0.3 -0.6 2.1 0.9 0 0
0 -0.9 0.9 6.6 0 0
0 0 0 0 7.5 0
0 0 0 0 0 7.5
Shear Modulus GV
182 GPa
Bulk Modulus KV
294 GPa
Shear Modulus GR
162 GPa
Bulk Modulus KR
291 GPa
Shear Modulus GVRH
172 GPa
Bulk Modulus KVRH
292 GPa
Elastic Anisotropy
0.61
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: N Ta_pv
Final Energy/Atom
-10.9935 eV
Corrected Energy
-98.9413 eV
-98.9413 eV = -98.9413 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 29328

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)