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
NM
Formation Energy / Atom
-0.144 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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
-26.65
Poisson's Ratio
0.44

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgInAg2 (mp-973088) 0.0000 0.000 3
ZnCuPt2 (mp-971739) 0.0000 0.001 3
Yb2PtAu (mp-977553) 0.0000 0.000 3
PaSnPd2 (mp-862822) 0.0000 0.000 3
MgInIr2 (mp-865044) 0.0000 0.026 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.058 4
LiMgSbPt (mp-571584) 0.0000 0.086 4
LiMgSbPd (mp-10179) 0.0000 0.074 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Yb3Tc (mp-979954) 0.0000 0.416 2
Li3Nd (mp-976264) 0.0000 0.197 2
Ni3H (mp-973895) 0.0000 0.540 2
EuCd3 (mp-864634) 0.0000 0.000 2
Li3In (mp-867226) 0.0000 0.000 2
Br (mp-673171) 0.0000 0.630 1
Ti (mp-73) 0.0000 0.112 1
I (mp-684663) 0.0000 0.446 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.139 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ag Hg Pd
Final Energy/Atom
-3.5175 eV
Corrected Energy
-14.0701 eV
-14.0701 eV = -14.0701 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)