material

BaAg2(HgO2)2

ID:

mp-557862

DOI:

10.17188/1270052


Tags: Barium diargentodimercurate High pressure experimental phase

Material Details

Final Magnetic Moment
-0.003 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
-1.131 eV

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

Energy Above Hull / Atom
0.005 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
7.78 g/cm3

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

Decomposes To
Ag2HgO2 + BaHgO2
Band Gap
1.329 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/nbm [125]
Hall
P 4 2 1ab
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 ↑ ↓

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%)

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-2657) <0 0 1> <0 0 1> 0.001 195.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.001 243.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.006 243.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.009 243.9
BN (mp-984) <1 0 0> <1 0 0> 0.009 350.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.012 195.1
NaCl (mp-22862) <1 1 1> <1 0 1> 0.013 279.4
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.016 139.7
GaAs (mp-2534) <1 1 0> <1 0 1> 0.020 139.7
Mg (mp-153) <1 1 1> <0 0 1> 0.020 243.9
Ni (mp-23) <1 1 0> <1 0 1> 0.021 69.9
Ni (mp-23) <1 0 0> <0 0 1> 0.023 48.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.023 195.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.024 243.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.026 243.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.030 146.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.034 195.1
Ge (mp-32) <1 1 0> <1 0 1> 0.035 139.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.037 195.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.039 85.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.039 85.9
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.040 350.0
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.040 279.4
Al (mp-134) <1 1 0> <1 0 1> 0.045 69.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.046 243.9
C (mp-48) <0 0 1> <1 0 1> 0.054 209.6
LiF (mp-1138) <1 1 1> <1 1 1> 0.054 85.9
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.058 282.8
Ni (mp-23) <1 1 1> <1 1 1> 0.058 85.9
SiO2 (mp-6930) <1 1 1> <1 0 1> 0.059 209.6
LiF (mp-1138) <1 1 0> <1 0 1> 0.061 69.9
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.068 279.4
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.068 200.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.073 195.1
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.074 69.9
ZnO (mp-2133) <1 1 1> <1 0 0> 0.074 250.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.078 243.9
SiC (mp-8062) <1 0 0> <0 0 1> 0.082 97.6
LaF3 (mp-905) <1 0 0> <1 1 0> 0.086 212.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.087 195.1
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.089 279.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.090 243.9
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.092 171.8
Al (mp-134) <1 1 1> <1 1 1> 0.100 85.9
NaCl (mp-22862) <1 1 0> <1 0 1> 0.102 139.7
Si (mp-149) <1 0 0> <0 0 1> 0.103 243.9
CdWO4 (mp-19387) <1 1 0> <1 0 0> 0.107 250.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.108 243.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.111 85.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.111 195.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
62 31 36 0 0 0
31 62 36 0 0 0
36 36 104 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
23.4 -8.7 -5 0 0 0
-8.7 23.4 -5 0 0 0
-5 -5 13 0 0 0
0 0 0 77.1 0 0
0 0 0 0 77.1 0
0 0 0 0 0 45.7
Shear Modulus GV
18 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
45 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
0.54
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaCu2(AgO2)2 (mp-1096847) 0.4450 0.132 4
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: Ba_sv Ag Hg O
Final Energy/Atom
-3.9233 eV
Corrected Energy
-76.2383 eV
-76.2383 eV = -70.6200 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 40835
Submitted by
User remarks:
  • Barium diargentodimercurate
  • High pressure experimental phase

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)