material

FeAgO2

ID:

mp-18966

DOI:

10.17188/1193741


Tags: Silver ferrate(III)

Material Details

Final Magnetic Moment
10.000 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
-1.348 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
6.29 g/cm3

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

Decomposes To
FeAgO2
Band Gap
1.166 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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]
Ge (mp-32) <1 1 1> <0 0 1> 0.000 57.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 32.9
CsI (mp-614603) <1 1 1> <0 0 1> 0.001 106.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.001 205.4
BN (mp-984) <1 0 1> <1 1 0> 0.002 201.3
CdS (mp-672) <0 0 1> <0 0 1> 0.009 106.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.010 164.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.011 57.5
Si (mp-149) <1 1 1> <0 0 1> 0.012 156.1
Mg (mp-153) <1 0 1> <0 0 1> 0.013 246.5
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.015 156.1
SiC (mp-11714) <1 0 1> <1 0 0> 0.015 193.7
GaN (mp-804) <0 0 1> <0 0 1> 0.022 106.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.028 57.5
C (mp-66) <1 1 1> <0 0 1> 0.033 156.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.034 172.6
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.037 106.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.043 8.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.043 156.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.044 156.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.048 8.2
BN (mp-984) <1 0 0> <0 0 1> 0.050 156.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.051 106.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.051 106.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.051 74.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.057 164.4
SiC (mp-8062) <1 1 1> <0 0 1> 0.062 32.9
TiO2 (mp-390) <1 1 1> <0 0 1> 0.073 271.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.075 156.1
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.083 230.1
SiC (mp-11714) <1 1 1> <0 0 1> 0.086 271.2
BN (mp-984) <1 1 1> <0 0 1> 0.086 304.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.086 156.1
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.098 230.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.099 155.0
Mg (mp-153) <0 0 1> <0 0 1> 0.106 106.8
Te2W (mp-22693) <1 0 0> <1 0 0> 0.107 193.7
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.109 197.2
NaCl (mp-22862) <1 1 0> <0 0 1> 0.121 230.1
LiF (mp-1138) <1 1 0> <0 0 1> 0.123 164.4
Cu (mp-30) <1 1 1> <0 0 1> 0.132 156.1
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.132 312.3
SiC (mp-11714) <1 1 0> <0 0 1> 0.133 164.4
C (mp-48) <0 0 1> <0 0 1> 0.135 98.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.139 205.4
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.140 180.8
SiC (mp-7631) <1 1 0> <0 0 1> 0.142 82.2
TiO2 (mp-390) <1 1 0> <0 0 1> 0.145 263.0
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.146 38.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.151 155.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
202 69 79 0 0 0
69 202 79 0 0 0
79 79 366 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 0 0
-1.7 5.9 -0.9 0 0 0
-0.9 -0.9 3.1 0 0 0
0 0 0 70 0 0
0 0 0 0 70 0
0 0 0 0 0 15
Shear Modulus GV
55 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
126 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
4.99
Poisson's Ratio
0.36

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.45 0.00 0.00
0.00 7.45 0.00
0.00 0.00 6.78
Dielectric Tensor εij (total)
15.46 -0.00 0.00
-0.00 15.46 0.00
0.00 0.00 9.42
Polycrystalline dielectric constant εpoly
(electronic contribution)
7.22
Polycrystalline dielectric constant εpoly
(total)
13.44
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
28
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: O Fe_pv Ag
Final Energy/Atom
-5.6050 eV
Corrected Energy
-53.1153 eV
-53.1153 eV = -44.8402 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2786

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)