material

Sc2AgOs

ID:

mp-862431

DOI:

10.17188/1309444


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
-0.377 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
8.88 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]
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.002 219.2
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.003 75.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.004 43.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.004 62.0
CdTe (mp-406) <1 1 1> <1 1 1> 0.004 75.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.006 186.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.006 227.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.010 43.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.010 62.0
InSb (mp-20012) <1 1 1> <1 1 1> 0.010 75.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.013 124.0
AlN (mp-661) <0 0 1> <1 1 1> 0.017 75.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.020 43.8
PbSe (mp-2201) <1 0 0> <1 0 0> 0.020 350.8
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.022 306.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.022 306.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.023 303.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.024 306.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.024 186.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.024 227.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.041 219.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.045 350.8
Au (mp-81) <1 0 0> <1 0 0> 0.048 87.7
Al (mp-134) <1 1 0> <1 1 0> 0.049 186.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.056 175.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.060 62.0
C (mp-66) <1 0 0> <1 0 0> 0.064 219.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.071 350.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.077 303.8
Ge (mp-32) <1 1 0> <1 1 0> 0.079 186.0
Ge (mp-32) <1 1 1> <1 1 1> 0.080 227.8
Ni (mp-23) <1 0 0> <1 0 0> 0.084 219.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.097 75.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.097 219.2
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.097 306.9
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.098 303.8
InP (mp-20351) <1 0 0> <1 0 0> 0.104 175.4
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.109 186.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.111 186.0
Cu (mp-30) <1 1 0> <1 0 0> 0.112 350.8
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.115 219.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.127 248.0
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.129 43.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.129 350.8
Ag (mp-124) <1 0 0> <1 0 0> 0.130 87.7
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.141 303.8
ZnO (mp-2133) <0 0 1> <1 1 0> 0.149 186.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.151 306.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.154 186.0
Cu (mp-30) <1 0 0> <1 0 0> 0.156 219.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
173 100 100 -0 -0 0
100 173 100 -0 -0 0
100 100 173 -0 -0 0
-0 -0 -0 53 0 -0
-0 -0 -0 0 53 -0
0 0 0 -0 -0 53
Compliance Tensor Sij (10-12Pa-1)
10.1 -3.7 -3.7 0 0 0
-3.7 10.1 -3.7 0 0 0
-3.7 -3.7 10.1 0 0 0
0 0 0 18.9 0 0
0 0 0 0 18.9 0
0 0 0 0 0 18.9
Shear Modulus GV
46 GPa
Bulk Modulus KV
124 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ag Os_pv
Final Energy/Atom
-7.0545 eV
Corrected Energy
-28.2181 eV
-28.2181 eV = -28.2181 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)