material

VAg(PSe3)2

ID:

mp-6543

DOI:

10.17188/1281277

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: Silver vanadium hexaselenoduophosphate(IV) High pressure experimental phase

Material Details

Final Magnetic Moment
2.000 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
-0.261 eV

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

Energy Above Hull / Atom
0.010 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
4.36 g/cm3

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

Decomposes To
Ag2PSe3 + PSe + V2Se9 + VSe2
Band Gap
0.004 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
C2 [5]
Hall
C 2y
Point Group
2
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.000 236.2
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.001 257.6
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.001 236.2
WS2 (mp-224) <0 0 1> <0 1 0> 0.002 141.7
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.002 141.7
Ni (mp-23) <1 1 0> <0 1 0> 0.003 330.7
KCl (mp-23193) <1 0 0> <0 1 0> 0.005 283.5
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.006 330.7
Mg (mp-153) <0 0 1> <0 1 0> 0.006 141.7
PbS (mp-21276) <1 1 1> <0 1 0> 0.006 189.0
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.007 189.0
InAs (mp-20305) <1 0 0> <0 1 0> 0.008 189.0
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.008 330.7
SiO2 (mp-6930) <1 0 0> <0 1 0> 0.010 330.7
Mg (mp-153) <1 0 0> <1 0 1> 0.010 250.7
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.011 125.3
GaSe (mp-1943) <1 1 0> <0 1 0> 0.011 236.2
ZrO2 (mp-2858) <1 0 -1> <1 0 -1> 0.011 288.2
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.012 214.2
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.015 236.2
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.016 330.7
GaN (mp-804) <1 1 0> <1 0 -1> 0.016 288.2
CdSe (mp-2691) <1 0 0> <0 1 0> 0.017 189.0
ZrO2 (mp-2858) <0 1 0> <1 0 -1> 0.018 192.1
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.018 330.7
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.019 85.9
ZnO (mp-2133) <0 0 1> <1 1 -1> 0.019 214.1
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.020 330.7
AlN (mp-661) <1 1 0> <0 1 0> 0.020 189.0
AlN (mp-661) <1 0 0> <1 0 0> 0.021 171.7
CsI (mp-614603) <1 1 1> <0 0 1> 0.022 214.2
CdS (mp-672) <0 0 1> <0 0 1> 0.023 214.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.023 142.8
GaSb (mp-1156) <1 0 0> <0 1 0> 0.023 189.0
ZnO (mp-2133) <1 0 0> <1 0 -1> 0.023 192.1
C (mp-48) <0 0 1> <0 0 1> 0.026 142.8
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.027 125.3
GaP (mp-2490) <1 0 0> <0 1 0> 0.027 330.7
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.027 250.7
GaN (mp-804) <0 0 1> <0 0 1> 0.027 71.4
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.027 236.2
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.029 214.2
PbSe (mp-2201) <1 0 0> <0 1 0> 0.031 189.0
CsI (mp-614603) <1 1 0> <1 0 0> 0.032 85.9
TiO2 (mp-390) <1 0 0> <0 1 0> 0.034 330.7
C (mp-48) <1 0 0> <1 0 0> 0.034 171.7
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.035 214.2
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.035 125.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.037 171.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.038 214.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 1 1 0 0 0
1 69 30 0 -0 0
1 30 68 0 0 0
0 0 0 12 0 3
0 -0 0 0 1 0
0 0 0 3 0 1
Compliance Tensor Sij (10-12Pa-1)
361.1 -1.2 -4.1 0 -18.3 0
-1.2 18.2 -8.2 0 6.9 0
-4.1 -8.2 18.5 0 -4.1 0
0 0 0 -365.9 0 1576.3
-18.3 6.9 -4.1 0 1219.4 0
0 0 0 1576.3 0 -5546.3
Shear Modulus GV
10 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
-38.70
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YWN3 (mp-989615) 0.5534 0.000 3
YMoN3 (mp-989604) 0.5468 0.000 3
LiGaI3 (mp-29345) 0.5839 0.000 3
LiGaBr3 (mp-28327) 0.5793 0.000 3
CdPSe3 (mp-1079559) 0.5742 0.000 3
ScAg(PS3)2 (mp-8616) 0.3744 0.000 4
GaAg(PSe3)2 (mp-7008) 0.3120 0.015 4
LiNi(PS3)2 (mp-557500) 0.3483 0.037 4
CuBi(PSe3)2 (mp-569715) 0.3065 0.014 4
ScAg(PSe3)2 (mp-13383) 0.3629 0.000 4
Li7Mn7P6(O8F)3 (mp-763896) 0.6512 0.032 5
Li7V7P6(O8F)3 (mp-763895) 0.6625 0.022 5
Li2MnSO4F3 (mp-770642) 0.6575 0.084 5
SrMnV2(AgO4)2 (mp-622099) 0.6387 0.026 5
SrMnV2(AgO4)2 (mp-561287) 0.6387 0.026 5
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: P V_pv Se Ag
Final Energy/Atom
-4.6275 eV
Corrected Energy
-46.2752 eV
-46.2752 eV = -46.2752 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 68143
Submitted by
User remarks:
  • Silver vanadium hexaselenoduophosphate(IV)
  • 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)