material

BaAgO2
ID:

mp-996990
DOI:

10.17188/1317108

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
-1.771 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
6.56 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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%)

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]
SiC (mp-11714) <1 1 0> <1 1 1> 0.001 325.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.002 150.3
Mg (mp-153) <1 0 1> <1 1 1> 0.006 207.3
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.007 210.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.009 225.5
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.010 259.1
GaP (mp-2490) <1 1 1> <1 0 0> 0.012 210.5
Al (mp-134) <1 1 1> <1 0 0> 0.014 113.4
Mg (mp-153) <1 0 0> <1 1 0> 0.018 183.2
Si (mp-149) <1 0 0> <0 0 1> 0.019 150.3
Cu (mp-30) <1 0 0> <0 0 1> 0.022 169.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.023 150.3
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.024 194.3
GaAs (mp-2534) <1 0 0> <1 0 1> 0.027 99.2
Ge (mp-32) <1 0 0> <1 0 1> 0.031 99.2
Al2O3 (mp-1143) <1 0 1> <1 1 1> 0.033 266.6
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.033 173.6
BN (mp-984) <0 0 1> <0 0 1> 0.036 131.5
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.036 99.2
Mg (mp-153) <1 1 1> <0 0 1> 0.037 150.3
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.038 113.4
WSe2 (mp-1821) <1 1 0> <1 0 1> 0.051 173.6
MoS2 (mp-1434) <1 0 1> <1 1 1> 0.051 207.3
GaP (mp-2490) <1 0 0> <0 0 1> 0.054 150.3
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.055 64.8
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.057 194.3
InSb (mp-20012) <1 1 1> <1 0 0> 0.058 307.7
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.065 198.4
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.066 248.0
LaF3 (mp-905) <1 0 0> <1 0 0> 0.071 161.9
CdTe (mp-406) <1 1 1> <1 0 0> 0.072 307.7
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.072 194.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.074 64.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.075 194.3
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.075 137.4
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.077 307.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.078 124.0
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.079 259.1
GaN (mp-804) <1 0 1> <1 1 1> 0.084 207.3
KCl (mp-23193) <1 1 0> <1 0 0> 0.085 291.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 0> 0.086 194.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.087 131.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.087 160.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.094 131.5
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.096 160.3
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.100 259.1
Ni (mp-23) <1 1 1> <1 0 0> 0.101 64.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.101 160.3
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.102 173.6
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.105 137.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
115 32 32 0 0 0
32 188 78 0 0 0
32 78 188 0 0 0
0 0 0 54 0 0
0 0 0 0 31 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
9.3 -1.1 -1.1 0 0 0
-1.1 6.5 -2.5 0 0 0
-1.1 -2.5 6.5 0 0 0
0 0 0 18.4 0 0
0 0 0 0 32.7 0
0 0 0 0 0 32.7
Shear Modulus GV
46 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
78 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
82 GPa
Elastic Anisotropy
0.68
Poisson's Ratio
0.27

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2Pd(OF)2 (mp-6123) 0.7225 0.053 4
Ca3Cu2(BrO2)2 (mp-545706) 0.6189 0.000 4
Sr2Cu(OF)2 (mp-1025280) 0.7437 0.024 4
CO3 (mp-995196) 0.4237 3.078 2
SrCuO2 (mp-37514) 0.0768 0.009 3
SrFeO2 (mp-24964) 0.0174 0.011 3
LaNiO2 (mp-25097) 0.0958 0.405 3
CaCuO2 (mp-4826) 0.1144 0.001 3
NdNiO2 (mp-542468) 0.1208 0.425 3
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
24
U Values
--
Pseudopotentials
VASP PAW: Ba_sv Ag O
Final Energy/Atom
-5.0768 eV
Corrected Energy
-21.7116 eV
-21.7116 eV = -20.3070 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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User remarks:
  • MP user submission

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)