material

ZrZn

ID:

mp-570276

DOI:

10.17188/1275616


Tags: Zinc zirconium (1/1) Zirconium zinc (1/1) - B2

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
-0.280 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
6.95 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
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]
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.001 145.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.001 58.1
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.003 126.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.003 58.1
Si (mp-149) <1 1 0> <1 1 0> 0.004 126.6
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.005 279.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.007 174.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.010 174.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.016 55.9
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.018 100.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.023 94.9
LaF3 (mp-905) <0 0 1> <1 1 1> 0.025 135.7
LiAlO2 (mp-3427) <1 1 1> <1 1 1> 0.026 271.3
GaN (mp-804) <1 1 0> <1 1 0> 0.029 174.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.031 47.5
Mg (mp-153) <1 1 0> <1 1 0> 0.033 174.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.051 324.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.054 145.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.061 251.9
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.065 126.6
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.067 253.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.071 77.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.077 142.4
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.084 126.6
Ge (mp-32) <1 1 0> <1 1 0> 0.084 47.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.086 268.5
TiO2 (mp-390) <1 1 1> <1 0 0> 0.086 268.5
Ge (mp-32) <1 1 1> <1 1 1> 0.086 58.1
GaSe (mp-1943) <0 0 1> <1 1 0> 0.087 63.3
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.096 110.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.098 89.5
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.109 142.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.132 126.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.134 174.1
Ga2O3 (mp-886) <1 1 1> <1 1 0> 0.135 253.2
GaN (mp-804) <1 1 1> <1 0 0> 0.137 302.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.139 290.9
Mg (mp-153) <1 1 1> <1 0 0> 0.141 302.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.145 190.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.148 55.9
C (mp-66) <1 0 0> <1 0 0> 0.154 100.7
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.156 324.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.160 201.4
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.160 22.4
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.162 89.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.167 47.5
C (mp-66) <1 1 0> <1 1 0> 0.170 142.4
GaAs (mp-2534) <1 1 1> <1 1 1> 0.172 58.1
BN (mp-984) <0 0 1> <1 1 0> 0.174 110.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.174 223.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
141 91 91 0 0 0
91 141 91 0 0 0
91 91 141 0 0 0
0 0 0 71 0 0
0 0 0 0 71 0
0 0 0 0 0 71
Compliance Tensor Sij (10-12Pa-1)
14.2 -5.5 -5.5 0 0 0
-5.5 14.2 -5.5 0 0 0
-5.5 -5.5 14.2 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Shear Modulus GV
53 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
41 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
1.39
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Zn
Final Energy/Atom
-5.1906 eV
Corrected Energy
-10.3812 eV
-10.3812 eV = -10.3812 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 181290
  • 653515

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)