material

TaZn2
ID:

mp-862679
DOI:

10.17188/1309521

Tags: High pressure experimental phase Tantalum zinc (1/2)

Material Details

Final Magnetic Moment
0.055 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
-0.079 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
11.50 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

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
InAs (mp-20305) <1 1 1> <0 0 1> 0.000 66.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.001 66.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 88.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.003 22.1
C (mp-66) <1 0 0> <0 0 1> 0.003 242.7
C (mp-66) <1 1 1> <0 0 1> 0.008 22.1
CdS (mp-672) <0 0 1> <0 0 1> 0.009 198.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.013 198.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.028 154.4
BN (mp-984) <1 0 1> <0 0 1> 0.028 242.7
Si (mp-149) <1 1 1> <0 0 1> 0.032 154.4
AlN (mp-661) <0 0 1> <0 0 1> 0.046 264.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.056 198.6
BN (mp-984) <0 0 1> <0 0 1> 0.066 22.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.070 66.2
BN (mp-984) <1 0 0> <0 0 1> 0.070 154.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.079 154.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.085 66.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.087 353.0
AlN (mp-661) <1 1 0> <1 0 0> 0.090 82.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.094 264.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.098 353.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.099 22.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.111 286.8
AlN (mp-661) <1 0 1> <1 0 0> 0.113 247.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.121 286.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.122 66.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.158 66.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.159 66.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.173 164.8
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.173 82.4
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.173 142.7
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.174 82.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.178 198.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.179 66.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.183 353.0
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.192 154.4
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.194 375.1
MgO (mp-1265) <1 1 1> <0 0 1> 0.195 286.8
Cu (mp-30) <1 1 0> <1 0 0> 0.200 164.8
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.201 88.3
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.215 144.4
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.232 144.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.244 286.8
GaN (mp-804) <1 0 1> <0 0 1> 0.244 286.8
SiC (mp-11714) <1 1 0> <1 0 0> 0.258 164.8
C (mp-48) <0 0 1> <0 0 1> 0.259 198.6
GaN (mp-804) <1 0 0> <0 0 1> 0.265 353.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.275 264.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.276 88.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
269 86 96 0 -0 -0
86 269 96 -0 0 -0
96 96 272 0 -0 -0
-0 0 0 88 -0 0
0 0 -0 -0 88 0
-0 -0 -0 -0 -0 92
Compliance Tensor Sij (10-12Pa-1)
4.5 -1 -1.2 0 0 0
-1 4.5 -1.2 0 0 0
-1.2 -1.2 4.5 0 0 0
0 0 0 11.3 0 0
0 0 0 0 11.3 0
0 0 0 0 0 10.9
Shear Modulus GV
89 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
152 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
152 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zr2Fe3Ge (mp-21040) 0.0992 0.000 3
Zr2Fe3Si (mp-16336) 0.1099 0.000 3
Mg2Cu3Si (mp-10746) 0.2040 0.000 3
Na2LiAu3 (mp-12815) 0.2331 0.000 3
Mn2Co3Ge (mp-22702) 0.1605 0.127 3
TbMg2 (mp-11497) 0.0920 0.012 2
HoMg2 (mp-13499) 0.0920 0.004 2
ThMg2 (mp-570571) 0.0373 0.013 2
NbZn2 (mp-30798) 0.0215 0.000 2
DyMg2 (mp-30602) 0.0917 0.008 2
Co (mp-1072089) 0.2442 0.207 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: Ta_pv Zn
Final Energy/Atom
-4.8791 eV
Corrected Energy
-117.0979 eV
-117.0979 eV = -117.0979 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 652936
Submitted by
User remarks:
  • High pressure experimental phase
  • Tantalum zinc (1/2)

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)