material

AgHgPd2

ID:

mp-861501

DOI:

10.17188/1309196


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
-0.146 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
12.41 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
Fm3m [225]
Hall
-F 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.001 295.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.004 298.9
BN (mp-984) <1 0 1> <1 1 1> 0.008 221.9
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.012 298.9
Cu (mp-30) <1 0 0> <1 0 0> 0.013 170.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.014 213.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.015 213.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.015 295.8
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.015 295.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.016 295.8
Cu (mp-30) <1 1 1> <1 1 1> 0.016 295.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.016 221.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.027 213.5
Al (mp-134) <1 0 0> <1 0 0> 0.029 213.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.029 341.6
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.038 241.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.039 341.6
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.051 256.2
Si (mp-149) <1 1 1> <1 0 0> 0.058 256.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.060 42.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.061 74.0
BN (mp-984) <0 0 1> <1 0 0> 0.061 213.5
SiC (mp-7631) <0 0 1> <1 1 1> 0.069 74.0
TePb (mp-19717) <1 1 0> <1 1 0> 0.070 60.4
Mg (mp-153) <0 0 1> <1 0 0> 0.071 213.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.072 213.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.073 170.8
TePb (mp-19717) <1 1 1> <1 1 1> 0.073 74.0
GaN (mp-804) <0 0 1> <1 1 0> 0.075 181.2
MgO (mp-1265) <1 1 1> <1 1 1> 0.077 221.9
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.077 301.9
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.084 221.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.084 241.5
TiO2 (mp-390) <0 0 1> <1 1 0> 0.085 301.9
SiC (mp-8062) <1 1 1> <1 1 1> 0.088 295.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.090 241.5
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.096 341.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.097 128.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.099 181.2
LaF3 (mp-905) <1 0 0> <1 0 0> 0.103 213.5
NaCl (mp-22862) <1 1 1> <1 1 1> 0.103 221.9
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.108 60.4
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.108 301.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.115 341.6
Ag (mp-124) <1 0 0> <1 0 0> 0.116 85.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.117 42.7
AlN (mp-661) <0 0 1> <1 1 0> 0.139 301.9
C (mp-66) <1 1 0> <1 0 0> 0.153 341.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.159 181.2
GaN (mp-804) <1 0 0> <1 1 0> 0.170 301.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
113 120 120 0 0 0
120 113 120 0 0 0
120 120 113 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)
-93.2 48 48 0 0 0
48 -93.2 48 0 0 0
48 48 -93.2 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Shear Modulus GV
41 GPa
Bulk Modulus KV
118 GPa
Shear Modulus GR
-10 GPa
Bulk Modulus KR
118 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
118 GPa
Elastic Anisotropy
-26.66
Poisson's Ratio
0.44

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
432
U Values
--
Pseudopotentials
VASP PAW: Ag Hg Pd
Final Energy/Atom
-3.5166 eV
Corrected Energy
-14.0663 eV
-14.0663 eV = -14.0663 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)