material

YMgAu2

ID:

mp-866171

DOI:

10.17188/1311425


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
-0.781 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
10.01 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]
GaSb (mp-1156) <1 0 0> <1 0 0> 0.000 193.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.001 205.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.002 193.5
Mg (mp-153) <1 1 1> <1 0 0> 0.004 241.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.004 241.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.005 193.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.007 205.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.011 136.9
AlN (mp-661) <0 0 1> <1 0 0> 0.014 338.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.016 145.2
C (mp-48) <0 0 1> <1 0 0> 0.021 338.7
ZnO (mp-2133) <0 0 1> <1 1 1> 0.022 83.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.023 241.9
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.024 193.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.028 251.4
PbS (mp-21276) <1 1 0> <1 1 0> 0.028 205.3
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.032 83.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.033 68.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.037 273.7
Cu (mp-30) <1 1 0> <1 1 0> 0.047 205.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.048 96.8
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.053 193.5
Si (mp-149) <1 0 0> <1 0 0> 0.072 241.9
Au (mp-81) <1 1 0> <1 1 0> 0.072 273.7
Al (mp-134) <1 1 1> <1 1 1> 0.078 83.8
Al (mp-134) <1 1 0> <1 1 0> 0.078 68.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.079 241.9
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.080 241.9
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.082 193.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.098 193.5
TbScO3 (mp-31119) <1 0 1> <1 1 1> 0.107 167.6
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.112 145.2
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.113 167.6
CdS (mp-672) <1 0 0> <1 0 0> 0.119 145.2
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.150 167.6
Ag (mp-124) <1 1 0> <1 1 0> 0.154 273.7
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.165 273.7
GaN (mp-804) <0 0 1> <1 0 0> 0.172 241.9
Ni (mp-23) <1 1 1> <1 1 1> 0.178 83.8
Ni (mp-23) <1 1 0> <1 1 0> 0.179 68.4
Ni (mp-23) <1 0 0> <1 0 0> 0.180 48.4
LiF (mp-1138) <1 1 1> <1 0 0> 0.182 145.2
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.186 241.9
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.198 273.7
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.202 241.9
AlN (mp-661) <1 0 0> <1 1 1> 0.204 251.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.204 290.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.204 290.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.236 193.5
Ge (mp-32) <1 1 1> <1 0 0> 0.244 290.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
112 70 70 0 0 0
70 112 70 0 0 0
70 70 112 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
17.2 -6.6 -6.6 0 0 0
-6.6 17.2 -6.6 0 0 0
-6.6 -6.6 17.2 0 0 0
0 0 0 56.7 0 0
0 0 0 0 56.7 0
0 0 0 0 0 56.7
Shear Modulus GV
19 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
84 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
84 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.40

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Y_sv Mg_pv Au
Final Energy/Atom
-4.4337 eV
Corrected Energy
-17.7348 eV
-17.7348 eV = -17.7348 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)