material

Na(VS2)2

ID:

mp-676586

DOI:

10.17188/1283107


Material Details

Final Magnetic Moment
3.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-1.352 eV

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

Energy Above Hull / Atom
0.016 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
3.00 g/cm3

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

Decomposes To
V3S4 + Na3VS4 + VS2
Band Gap
0.000 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
Pm [6]
Hall
P 2y
Point Group
m
Crystal System
monoclinic

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]
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.006 247.7
PbSe (mp-2201) <1 1 0> <1 0 0> 0.015 220.9
Ge (mp-32) <1 1 1> <1 1 0> 0.016 288.2
Cu (mp-30) <1 1 0> <1 0 0> 0.016 73.6
Ag (mp-124) <1 1 1> <0 0 1> 0.016 59.6
TiO2 (mp-390) <0 0 1> <1 0 1> 0.017 174.5
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.017 104.7
Ni (mp-23) <1 0 0> <1 0 1> 0.018 209.4
Cu (mp-30) <1 0 0> <1 0 1> 0.019 104.7
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.019 159.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.020 119.3
GaAs (mp-2534) <1 1 1> <1 1 0> 0.020 288.2
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.021 220.9
GaSb (mp-1156) <1 1 0> <1 0 0> 0.026 220.9
SiC (mp-7631) <1 1 1> <1 1 1> 0.026 162.2
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.027 162.2
GaTe (mp-542812) <1 0 1> <1 0 -1> 0.029 195.2
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.029 288.2
ZnO (mp-2133) <1 0 0> <1 0 -1> 0.030 139.4
C (mp-48) <1 1 1> <1 0 -1> 0.030 167.3
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.032 174.5
CdSe (mp-2691) <1 1 0> <1 0 0> 0.038 220.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.040 159.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.041 220.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.044 159.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.045 159.0
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.049 174.5
Au (mp-81) <1 0 0> <0 0 1> 0.051 139.2
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.052 174.5
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.053 330.2
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.053 220.9
Au (mp-81) <1 1 1> <0 0 1> 0.054 59.6
CdS (mp-672) <0 0 1> <1 0 0> 0.055 122.7
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.056 174.5
BN (mp-984) <0 0 1> <0 1 1> 0.058 137.5
Ag (mp-124) <1 0 0> <0 0 1> 0.062 139.2
Ga2O3 (mp-886) <1 1 0> <0 1 0> 0.071 289.0
LaF3 (mp-905) <1 0 0> <1 0 0> 0.071 270.0
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.074 319.1
AlN (mp-661) <0 0 1> <0 0 1> 0.075 159.0
BN (mp-984) <1 0 0> <1 0 -1> 0.076 195.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.078 139.2
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.078 298.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.080 144.1
CdS (mp-672) <1 1 0> <1 0 0> 0.081 49.1
Si (mp-149) <1 1 0> <1 1 -1> 0.082 298.9
AlN (mp-661) <1 0 0> <1 0 -1> 0.083 111.5
Te2W (mp-22693) <0 0 1> <1 0 0> 0.083 220.9
SiC (mp-11714) <1 1 0> <1 0 0> 0.084 220.9
Te2W (mp-22693) <1 1 0> <1 0 0> 0.084 220.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
55 17 17 0 1 0
17 118 29 0 1 0
17 29 114 0 -1 0
0 0 0 41 0 -1
1 1 -1 0 3 0
0 0 0 -1 0 8
Compliance Tensor Sij (10-12Pa-1)
19.8 -2.1 -2.5 0 -9.4 0
-2.1 9.3 -2.1 0 -4 0
-2.5 -2.1 9.7 0 4.8 0
0 0 0 24.3 0 1.8
-9.4 -4 4.8 0 339.5 0
0 0 0 1.8 0 121.3
Shear Modulus GV
25 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
43 GPa
Elastic Anisotropy
9.05
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Na_pv V_pv S
Final Energy/Atom
-6.1131 eV
Corrected Energy
-45.4457 eV
-45.4457 eV = -42.7919 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)