material

ZrSb

ID:

mp-569671

DOI:

10.17188/1275203


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
Non-magnetic
Formation Energy / Atom
-0.716 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
7.67 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic

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]
NaCl (mp-22862) <1 1 1> <1 1 1> 0.000 56.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.000 45.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.000 32.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.001 291.6
TePb (mp-19717) <1 1 1> <1 1 1> 0.003 224.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.003 183.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.004 224.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.007 224.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.008 45.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.008 32.4
C (mp-48) <1 0 1> <1 0 0> 0.029 259.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.034 129.6
BN (mp-984) <0 0 1> <1 1 1> 0.038 168.3
MgO (mp-1265) <1 0 0> <1 0 0> 0.040 162.0
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.042 224.5
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.043 320.7
Al (mp-134) <1 1 0> <1 1 0> 0.043 45.8
Al (mp-134) <1 0 0> <1 0 0> 0.046 32.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.058 259.2
Al (mp-134) <1 1 1> <1 0 0> 0.067 226.8
Mg (mp-153) <0 0 1> <1 1 1> 0.074 168.3
Cu (mp-30) <1 0 0> <1 0 0> 0.078 64.8
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.090 64.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.091 162.0
AlN (mp-661) <1 0 1> <1 0 0> 0.102 194.4
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.103 336.7
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.106 226.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.112 183.3
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.115 274.9
ZnO (mp-2133) <1 0 1> <1 1 1> 0.115 336.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.117 291.6
Mg (mp-153) <1 0 1> <1 1 0> 0.118 320.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.119 32.4
Ga2O3 (mp-886) <1 1 0> <1 0 0> 0.122 291.6
ZnO (mp-2133) <0 0 1> <1 0 0> 0.124 226.8
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.126 320.7
BN (mp-984) <1 0 1> <1 1 0> 0.129 183.3
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.139 224.5
AlN (mp-661) <1 0 0> <1 1 1> 0.139 280.6
Ni (mp-23) <1 0 0> <1 0 0> 0.143 162.0
Ni (mp-23) <1 1 0> <1 1 0> 0.147 137.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.150 91.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.159 45.8
C (mp-66) <1 0 0> <1 0 0> 0.182 64.8
CdS (mp-672) <1 1 1> <1 0 0> 0.186 259.2
CdS (mp-672) <1 0 0> <1 1 0> 0.192 320.7
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.208 356.4
Au (mp-81) <1 1 0> <1 1 0> 0.209 274.9
BN (mp-984) <1 0 0> <1 0 0> 0.220 97.2
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.223 45.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
204 53 53 0 0 0
53 204 53 0 0 0
53 53 204 0 0 0
0 0 0 49 0 0
0 0 0 0 49 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.1 -1.1 0 0 0
-1.1 5.5 -1.1 0 0 0
-1.1 -1.1 5.5 0 0 0
0 0 0 20.5 0 0
0 0 0 0 20.5 0
0 0 0 0 0 20.5
Shear Modulus GV
59 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Sb
Final Energy/Atom
-7.0531 eV
Corrected Energy
-56.4247 eV
-56.4247 eV = -56.4247 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107692

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)