material

Hf2Ag

ID:

mp-13155

DOI:

10.17188/1189422


Tags: Hafnium silver (2/1) Silver hafnium (1/2)

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
-0.122 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
12.35 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]
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.009 259.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.022 82.9
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.032 145.1
Cu (mp-30) <1 1 0> <0 0 1> 0.035 259.2
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.036 223.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.040 165.9
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.042 329.3
KCl (mp-23193) <1 1 0> <0 0 1> 0.042 290.3
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.044 207.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.051 51.8
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.055 271.7
Ag (mp-124) <1 1 0> <0 0 1> 0.060 269.6
Cu (mp-30) <1 0 0> <0 0 1> 0.068 51.8
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.069 134.8
Au (mp-81) <1 1 0> <0 0 1> 0.074 269.6
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.075 259.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.091 165.9
BN (mp-984) <1 1 1> <0 0 1> 0.091 134.8
GaN (mp-804) <1 1 1> <1 1 1> 0.095 335.1
Te2Mo (mp-602) <1 0 1> <1 0 1> 0.096 281.2
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.097 300.7
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.097 238.4
Ni (mp-23) <1 1 0> <0 0 1> 0.109 228.1
WS2 (mp-224) <1 0 1> <0 0 1> 0.109 93.3
CdS (mp-672) <1 0 1> <1 0 0> 0.113 194.0
TbScO3 (mp-31119) <0 0 1> <1 1 1> 0.128 223.4
Te2W (mp-22693) <0 1 1> <0 0 1> 0.132 290.3
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.134 217.7
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.149 217.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.150 279.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.151 41.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.156 228.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.157 217.7
C (mp-66) <1 0 0> <0 0 1> 0.157 51.8
GaN (mp-804) <0 0 1> <0 0 1> 0.163 72.6
Ge (mp-32) <1 0 0> <0 0 1> 0.165 134.8
BN (mp-984) <1 0 0> <0 0 1> 0.188 155.5
TiO2 (mp-390) <1 1 1> <0 0 1> 0.218 321.4
Al (mp-134) <1 0 0> <0 0 1> 0.220 82.9
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.223 248.8
GaP (mp-2490) <1 1 0> <0 0 1> 0.224 217.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.225 134.8
TiO2 (mp-390) <1 0 0> <0 0 1> 0.233 186.6
LaF3 (mp-905) <1 1 0> <1 0 1> 0.234 281.2
GaN (mp-804) <1 0 1> <1 0 0> 0.241 38.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.242 259.2
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.247 300.7
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.259 300.7
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.261 155.5
SiC (mp-11714) <1 1 0> <0 0 1> 0.264 321.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
183 64 91 -0 0 0
64 183 91 -0 0 0
91 91 148 0 0 0
-0 -0 0 72 0 0
0 0 0 0 72 -0
0 0 0 0 -0 47
Compliance Tensor Sij (10-12Pa-1)
7.9 -0.5 -4.5 0 0 0
-0.5 7.9 -4.5 0 0 0
-4.5 -4.5 12.3 0 0 0
0 0 0 13.9 0 0
0 0 0 0 13.9 0
0 0 0 0 0 21.2
Shear Modulus GV
56 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.57
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
159
U Values
--
Pseudopotentials
VASP PAW: Ag Hf_pv
Final Energy/Atom
-7.7020 eV
Corrected Energy
-23.1059 eV
-23.1059 eV = -23.1059 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 163152
  • 605329

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)