material

V3Si

ID:

mp-2567

DOI:

10.17188/1200874


Tags: Vanadium silicide (3/1)

Material Details

Final Magnetic Moment
1.652 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
-0.465 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
5.77 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
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]
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 281.8
Ge (mp-32) <1 1 0> <1 1 0> 0.000 93.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 38.4
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 38.4
Ni (mp-23) <1 0 0> <1 0 0> 0.000 110.7
PbSe (mp-2201) <1 1 1> <1 1 1> 0.000 268.5
InP (mp-20351) <1 0 0> <1 0 0> 0.002 177.1
GaSb (mp-1156) <1 1 1> <1 1 1> 0.003 268.5
BN (mp-984) <0 0 1> <1 1 1> 0.004 38.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.013 115.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.013 115.1
CdSe (mp-2691) <1 1 1> <1 1 1> 0.013 268.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.015 115.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.015 93.9
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.016 153.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.018 93.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.019 281.8
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.022 115.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.022 22.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.022 93.9
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.023 191.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.026 110.7
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.030 153.4
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.034 250.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.037 62.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.037 250.5
InSb (mp-20012) <1 0 0> <1 0 0> 0.038 44.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.043 132.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.046 93.9
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.048 199.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.053 62.6
CdTe (mp-406) <1 0 0> <1 0 0> 0.054 44.3
Mg (mp-153) <0 0 1> <1 1 1> 0.059 115.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.067 153.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.083 199.3
C (mp-66) <1 1 1> <1 1 1> 0.086 153.4
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.087 313.1
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.089 191.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.120 110.7
Ge (mp-32) <1 0 0> <1 1 1> 0.125 268.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.125 110.7
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.127 125.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.129 287.9
GaN (mp-804) <0 0 1> <1 1 1> 0.132 115.1
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.138 153.4
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.140 219.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.140 125.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.143 38.4
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.146 268.5
BN (mp-984) <1 1 0> <1 1 1> 0.147 268.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
313 137 137 0 0 0
137 313 137 0 0 0
137 137 313 0 0 0
0 0 0 65 0 0
0 0 0 0 65 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.3 -1.3 0 0 0
-1.3 4.4 -1.3 0 0 0
-1.3 -1.3 4.4 0 0 0
0 0 0 15.3 0 0
0 0 0 0 15.3 0
0 0 0 0 0 15.3
Shear Modulus GV
74 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
196 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Si V_pv
Final Energy/Atom
-8.6294 eV
Corrected Energy
-69.0350 eV
-69.0350 eV = -69.0350 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 22412
  • 87328
  • 87329
  • 601150
  • 600518
  • 652487
  • 652490
  • 652493
  • 652494
  • 652497
  • 652499
  • 652500
  • 652502
  • 652507
  • 652509
  • 652510
  • 652511
  • 652512
  • 652513
  • 652514
  • 652519
  • 652520
  • 652522
  • 652526
  • 652529
  • 652532
  • 652533
  • 652537
  • 652538
  • 652539

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)