material

Zr2Sb

ID:

mp-31379

DOI:

10.17188/1205618


Tags: Zirconium antimonide (2/1)

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
-0.641 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
7.35 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
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%)

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]
GaSb (mp-1156) <1 0 0> <0 0 1> 0.000 154.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.002 154.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.005 154.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.008 154.6
TePb (mp-19717) <1 0 0> <0 0 1> 0.013 85.9
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.019 137.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.021 137.4
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.028 223.3
Cu (mp-30) <1 1 0> <0 0 1> 0.033 257.7
Mg (mp-153) <1 1 1> <1 0 1> 0.035 273.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.043 309.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.048 154.6
Ag (mp-124) <1 0 0> <0 0 1> 0.049 17.2
BN (mp-984) <1 0 0> <0 0 1> 0.049 292.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.050 85.9
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.053 154.6
SiC (mp-11714) <1 0 1> <0 0 1> 0.066 257.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.075 257.7
Cu (mp-30) <1 1 1> <0 0 1> 0.080 360.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.084 198.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.090 154.6
Ag (mp-124) <1 1 1> <0 0 1> 0.096 326.4
CdS (mp-672) <1 0 0> <0 0 1> 0.101 85.9
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.109 198.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.110 154.6
BN (mp-984) <1 0 1> <1 0 0> 0.121 198.9
C (mp-48) <0 0 1> <0 0 1> 0.125 292.0
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.128 281.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.132 265.2
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.135 326.4
C (mp-48) <1 0 1> <1 0 0> 0.136 198.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.138 120.3
Au (mp-81) <1 0 0> <0 0 1> 0.139 17.2
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.143 206.1
GaAs (mp-2534) <1 1 1> <0 0 1> 0.186 171.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.188 171.8
GaTe (mp-542812) <1 0 1> <1 0 0> 0.189 198.9
Mg (mp-153) <1 0 1> <0 0 1> 0.189 206.1
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.190 154.6
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.192 273.9
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.196 286.0
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.200 93.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.203 292.0
InP (mp-20351) <1 1 1> <0 0 1> 0.209 309.2
Au (mp-81) <1 1 1> <0 0 1> 0.210 326.4
Ge (mp-32) <1 1 1> <0 0 1> 0.211 171.8
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.216 154.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.223 360.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.236 85.9
Te2W (mp-22693) <0 1 0> <0 0 1> 0.240 326.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
135 100 77 0 0 0
100 135 77 0 0 0
77 77 183 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
17.2 -11.3 -2.4 0 0 0
-11.3 17.2 -2.4 0 0 0
-2.4 -2.4 7.5 0 0 0
0 0 0 42.8 0 0
0 0 0 0 42.8 0
0 0 0 0 0 12.6
Shear Modulus GV
39 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
106 GPa
Elastic Anisotropy
1.78
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Sb
Final Energy/Atom
-7.7151 eV
Corrected Energy
-46.2909 eV
-46.2909 eV = -46.2909 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107691

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)