material

HfAg

ID:

mp-13156

DOI:

10.17188/1189423


Tags: Hafnium silver (1/1)

Material Details

Final Magnetic Moment
0.001 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
-0.120 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
12.04 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.000 296.7
CdSe (mp-2691) <1 0 0> <0 0 1> 0.000 154.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.006 154.3
GaAs (mp-2534) <1 0 0> <0 0 1> 0.007 296.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.010 114.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.011 114.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.013 206.4
Ge (mp-32) <1 1 1> <1 1 1> 0.018 172.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.021 154.3
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.034 261.1
GaAs (mp-2534) <1 1 1> <1 1 1> 0.036 172.7
PbS (mp-21276) <1 1 1> <1 1 1> 0.037 310.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.041 106.8
Ge (mp-32) <1 0 0> <0 0 1> 0.042 296.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.043 59.3
Si (mp-149) <1 0 0> <0 0 1> 0.049 59.3
Si (mp-149) <1 1 1> <1 1 0> 0.053 259.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.055 154.3
CeO2 (mp-20194) <1 1 1> <1 1 0> 0.056 259.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.059 154.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.062 249.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.064 172.7
MgO (mp-1265) <1 1 0> <0 0 1> 0.064 178.0
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.064 258.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.070 154.3
Ag (mp-124) <1 0 0> <0 0 1> 0.074 154.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.079 95.0
TiO2 (mp-390) <1 1 0> <1 1 0> 0.080 259.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.084 178.0
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.085 77.5
TePb (mp-19717) <1 1 0> <1 0 0> 0.099 183.5
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.106 241.8
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.112 206.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.113 137.6
InP (mp-20351) <1 1 1> <1 1 1> 0.121 310.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.130 106.8
GaN (mp-804) <1 1 0> <1 0 0> 0.131 206.4
TePb (mp-19717) <1 0 0> <1 1 0> 0.134 129.7
GaP (mp-2490) <1 1 1> <1 1 0> 0.136 259.5
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.139 206.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.141 160.6
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.143 276.3
AlN (mp-661) <1 0 1> <1 0 0> 0.148 229.4
Al (mp-134) <1 1 0> <1 0 1> 0.155 206.6
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.165 114.7
Au (mp-81) <1 0 0> <0 0 1> 0.175 154.3
KP(HO2)2 (mp-23959) <1 1 1> <1 0 1> 0.179 155.0
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.181 206.4
GaN (mp-804) <0 0 1> <1 1 1> 0.183 172.7
Cu (mp-30) <1 1 0> <0 0 1> 0.189 201.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
159 96 100 0 0 0
96 159 100 0 0 0
100 100 145 0 0 0
0 0 0 73 0 0
0 0 0 0 73 0
0 0 0 0 0 80
Compliance Tensor Sij (10-12Pa-1)
12.2 -3.6 -5.9 0 0 0
-3.6 12.2 -5.9 0 0 0
-5.9 -5.9 15.1 0 0 0
0 0 0 13.7 0 0
0 0 0 0 13.7 0
0 0 0 0 0 12.5
Shear Modulus GV
56 GPa
Bulk Modulus KV
117 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
117 GPa
Elastic Anisotropy
1.38
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Ag Hf_pv
Final Energy/Atom
-6.5126 eV
Corrected Energy
-26.0505 eV
-26.0505 eV = -26.0505 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 163154
  • 605330

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)