material

Sm2Ag2O5

ID:

mp-978518

DOI:

10.17188/1315936


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
-1.886 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.471 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
7.97 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
AgO + Sm2O3
Band Gap
0.124 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
TiO2 (mp-390) <1 1 0> <1 0 0> -0.049 209.6
GaP (mp-2490) <1 1 0> <1 0 0> -0.009 299.5
NdGaO3 (mp-3196) <0 1 0> <1 0 0> -0.002 299.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.000 86.2
PbSe (mp-2201) <1 0 0> <0 0 1> 0.000 155.2
GaTe (mp-542812) <1 0 0> <1 0 0> 0.001 89.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.001 155.2
BN (mp-984) <0 0 1> <1 1 0> 0.004 127.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.004 239.6
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.005 59.9
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.008 228.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.008 155.2
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.009 299.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.012 137.9
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.013 224.2
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.013 310.4
Ag (mp-124) <1 0 0> <0 0 1> 0.013 17.2
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.013 86.2
GaN (mp-804) <1 0 0> <1 0 0> 0.018 269.5
Cu (mp-30) <1 1 1> <0 0 1> 0.020 362.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.023 155.2
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.028 209.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.032 209.6
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.034 209.6
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.039 209.6
AlN (mp-661) <0 0 1> <1 0 0> 0.050 59.9
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.051 209.6
GaTe (mp-542812) <1 0 1> <0 0 1> 0.052 293.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.062 209.6
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.062 91.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.063 209.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.063 137.9
Si (mp-149) <1 1 0> <1 0 0> 0.063 299.5
Te2W (mp-22693) <1 0 0> <1 1 0> 0.066 296.4
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.070 299.5
WS2 (mp-224) <1 1 1> <1 0 0> 0.071 239.6
Au (mp-81) <1 0 0> <0 0 1> 0.071 17.2
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.084 179.7
Ag (mp-124) <1 1 1> <1 1 0> 0.084 296.4
SiC (mp-11714) <1 0 1> <0 0 1> 0.087 258.6
Mg (mp-153) <1 1 0> <1 1 1> 0.090 228.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.091 155.2
GaTe (mp-542812) <0 0 1> <1 0 0> 0.095 149.7
GaN (mp-804) <1 1 1> <0 0 1> 0.098 275.9
LaF3 (mp-905) <0 0 1> <1 0 0> 0.104 89.8
Cu (mp-30) <1 1 0> <1 0 0> 0.105 149.7
Mg (mp-153) <1 0 1> <1 1 0> 0.106 169.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.107 362.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.110 155.2
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.114 172.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
277 125 51 0 0 0
125 277 51 0 0 0
51 51 185 0 0 0
0 0 0 -7 0 0
0 0 0 0 -7 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.9 -0.7 0 0 0
-1.9 4.6 -0.7 0 0 0
-0.7 -0.7 5.8 0 0 0
0 0 0 -139.1 0 0
0 0 0 0 -139.1 0
0 0 0 0 0 23.9
Shear Modulus GV
40 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
-22 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
-14.01
Poisson's Ratio
0.47

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Sm_3 Ag O
Final Energy/Atom
-5.9155 eV
Corrected Energy
-56.7513 eV
-56.7513 eV = -53.2399 eV (uncorrected energy) - 3.5114 eV (MP Anion Correction)

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)