material

FeAgO2

ID:

mp-19225

DOI:

10.17188/1194086


Tags: Silver(II) iron oxide - HT

Material Details

Final Magnetic Moment
5.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.349 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
6.28 g/cm3

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

Decomposes To
Stable
Band Gap
1.134 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
CsI (mp-614603) <1 1 1> <0 0 1> 0.000 107.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.000 32.9
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.000 115.2
Ge (mp-32) <1 1 1> <0 0 1> 0.001 57.6
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.002 230.4
CdS (mp-672) <0 0 1> <0 0 1> 0.004 107.0
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.004 205.7
BN (mp-984) <1 0 1> <0 0 1> 0.012 222.2
GaN (mp-804) <0 0 1> <0 0 1> 0.014 107.0
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.015 164.6
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.015 205.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.018 57.6
Si (mp-149) <1 1 1> <0 0 1> 0.020 156.3
Mg (mp-153) <1 0 1> <0 0 1> 0.020 246.9
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.023 156.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.027 107.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.030 172.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.031 8.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.033 156.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.036 156.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.036 8.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.039 74.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.039 57.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.041 58.2
C (mp-66) <1 1 1> <0 0 1> 0.045 156.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.048 32.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.057 156.3
BN (mp-984) <1 0 0> <0 0 1> 0.062 156.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.066 107.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.066 107.0
SiC (mp-11714) <1 1 1> <0 0 1> 0.070 271.5
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.070 156.3
TiO2 (mp-390) <1 1 1> <0 0 1> 0.071 271.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.071 164.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.071 164.6
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.074 205.7
Te2W (mp-22693) <1 0 0> <1 0 0> 0.087 290.9
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.089 230.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.091 222.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.093 197.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.093 156.3
Mg (mp-153) <1 1 1> <0 0 1> 0.103 213.9
PbSe (mp-2201) <1 1 0> <0 0 1> 0.111 164.6
Cu (mp-30) <1 1 1> <0 0 1> 0.112 156.3
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.112 312.7
GaSb (mp-1156) <1 1 0> <0 0 1> 0.115 164.6
C (mp-48) <0 0 1> <0 0 1> 0.115 98.7
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.116 230.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.117 164.6
CdSe (mp-2691) <1 1 0> <0 0 1> 0.122 164.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
203 70 78 0 -0 0
70 203 78 -0 -0 0
78 78 364 -0 -0 -0
0 -0 -0 14 -0 -0
-0 -0 -0 -0 14 0
0 0 -0 -0 0 66
Compliance Tensor Sij (10-12Pa-1)
5.9 -1.7 -0.9 -0.2 0 0
-1.7 5.9 -0.9 0.2 0 0
-0.9 -0.9 3.1 0 0 0
-0.2 0.2 0 70.1 0 0
0 0 0 0 70.1 -0.4
0 0 0 0 -0.4 15.1
Shear Modulus GV
55 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
4.98
Poisson's Ratio
0.36

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.42 -0.02 -0.15
-0.02 7.44 -0.09
-0.15 -0.09 6.86
Dielectric Tensor εij (total)
15.18 -0.20 -1.36
-0.20 15.39 -0.81
-1.36 -0.81 9.92
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.24
Polycrystalline dielectric constant εpoly
(total)
13.49
Refractive Index n
2.69
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
60
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: O Fe_pv Ag
Final Energy/Atom
-5.6052 eV
Corrected Energy
-26.5583 eV
-26.5583 eV = -22.4207 eV (uncorrected energy) - 2.7330 eV (MP Advanced Correction) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31919

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)