material

Ag3PO4

ID:

mp-4198

DOI:

10.17188/1207951


Tags: Silver phosphate Trisilver phosphate(V)

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
Unknown
Formation Energy / Atom
-1.427 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
6.08 g/cm3

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

Decomposes To
Stable
Band Gap
0.175 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
P43n [218]
Hall
P 4n 2 3
Point Group
43m
Crystal System
cubic

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]
Si (mp-149) <1 0 0> <1 0 0> 0.000 149.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.000 149.6
Ge (mp-32) <1 0 0> <1 0 0> 0.000 299.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.001 259.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.001 259.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.002 224.4
LiF (mp-1138) <1 1 1> <1 1 1> 0.003 259.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.003 211.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.003 149.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.003 259.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.004 211.6
C (mp-48) <0 0 1> <1 1 1> 0.005 194.4
BN (mp-984) <0 0 1> <1 0 0> 0.008 261.8
Mg (mp-153) <1 1 0> <1 1 0> 0.009 317.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.011 261.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.011 299.2
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.012 259.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.017 261.8
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.018 194.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.021 259.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.024 259.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.024 299.2
Cu (mp-30) <1 1 0> <1 1 0> 0.031 317.4
AlN (mp-661) <0 0 1> <1 0 0> 0.032 299.2
SiC (mp-11714) <1 0 0> <1 0 0> 0.033 187.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.034 187.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.039 317.4
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.039 64.8
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.042 194.4
LaF3 (mp-905) <1 0 0> <1 1 1> 0.042 323.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.042 261.8
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.043 149.6
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.044 259.1
Mg (mp-153) <1 1 1> <1 0 0> 0.044 149.6
GaN (mp-804) <1 0 1> <1 1 0> 0.046 264.5
Au (mp-81) <1 0 0> <1 0 0> 0.047 299.2
Te2W (mp-22693) <0 0 1> <1 1 0> 0.049 264.5
GaN (mp-804) <1 1 0> <1 1 0> 0.049 317.4
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.049 187.0
GaN (mp-804) <1 0 0> <1 0 0> 0.051 187.0
ZnO (mp-2133) <0 0 1> <1 1 1> 0.054 64.8
TiO2 (mp-390) <1 0 1> <1 1 0> 0.055 158.7
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.056 259.1
Ni (mp-23) <1 1 1> <1 1 1> 0.060 64.8
Ni (mp-23) <1 1 0> <1 1 0> 0.060 52.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.062 194.4
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.063 158.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.063 149.6
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.065 194.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.073 224.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 66 66 0 0 0
66 95 66 0 0 0
66 66 95 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
0 0 0 0 0 12
Compliance Tensor Sij (10-12Pa-1)
24 -9.8 -9.8 0 0 0
-9.8 24 -9.8 0 0 0
-9.8 -9.8 24 0 0 0
0 0 0 80.4 0 0
0 0 0 0 80.4 0
0 0 0 0 0 80.4
Shear Modulus GV
13 GPa
Bulk Modulus KV
75 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
75 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
75 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.42

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
U Values
--
Pseudopotentials
VASP PAW: O P Ag
Final Energy/Atom
-5.2812 eV
Corrected Energy
-90.1176 eV
-90.1176 eV = -84.4993 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 35544
  • 14000
  • 76968
  • 27843

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)