material

ZrVSi

ID:

mp-5541

DOI:

10.17188/1267738


Tags: Vanadium zirconium silicide (1/1/1)

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
NM
Formation Energy / Atom
-0.756 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
5.73 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 42337 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

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]
LaF3 (mp-905) <1 0 0> <1 0 0> 0.003 53.5
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.009 217.8
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.024 27.2
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.026 231.4
InSb (mp-20012) <1 0 0> <0 0 1> 0.026 176.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.038 108.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.040 176.9
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.041 204.1
C (mp-48) <1 0 1> <1 0 1> 0.043 60.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.060 160.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.061 136.1
Te2W (mp-22693) <0 1 0> <1 1 1> 0.062 160.9
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.066 285.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.079 204.1
TiO2 (mp-390) <1 1 1> <1 0 1> 0.082 270.2
BN (mp-984) <1 1 1> <1 0 1> 0.083 240.2
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.115 313.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.135 108.9
KCl (mp-23193) <1 1 0> <0 0 1> 0.141 285.8
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.143 113.5
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.150 231.4
LiGaO2 (mp-5854) <1 1 0> <1 0 1> 0.153 240.2
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.157 113.5
Mg (mp-153) <1 1 1> <1 1 1> 0.161 120.7
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.165 231.4
GaP (mp-2490) <1 0 0> <1 1 1> 0.166 120.7
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.171 270.2
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.182 90.1
C (mp-48) <1 1 0> <0 0 1> 0.189 231.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.196 27.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.201 53.5
InP (mp-20351) <1 1 0> <1 1 0> 0.209 151.4
CaF2 (mp-2741) <1 0 0> <1 1 1> 0.216 120.7
Si (mp-149) <1 0 0> <1 1 1> 0.218 120.7
CeO2 (mp-20194) <1 0 0> <1 1 1> 0.226 120.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.229 340.6
InP (mp-20351) <1 1 1> <1 1 0> 0.245 302.8
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.247 187.3
NdGaO3 (mp-3196) <1 1 0> <1 1 1> 0.259 120.7
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.259 330.2
C (mp-66) <1 1 1> <0 0 1> 0.261 245.0
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.267 151.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.275 245.0
C (mp-48) <0 0 1> <0 0 1> 0.278 108.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.281 151.4
LaF3 (mp-905) <1 0 1> <1 0 0> 0.283 214.1
Ni (mp-23) <1 0 0> <0 0 1> 0.286 108.9
Ag (mp-124) <1 0 0> <0 0 1> 0.295 68.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.295 340.6
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.299 107.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
194 180 86 0 0 0
180 194 86 0 0 0
86 86 314 0 0 0
0 0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 145
Compliance Tensor Sij (10-12Pa-1)
38.7 -35.6 -0.8 0 0 0
-35.6 38.7 -0.8 0 0 0
-0.8 -0.8 3.6 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9.8 0
0 0 0 0 0 6.9
Shear Modulus GV
93 GPa
Bulk Modulus KV
156 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
156 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
156 GPa
Elastic Anisotropy
12.15
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
GdTiGe (mp-20070) 0.2507 0.029 3
PrTeCl (mp-1018941) 0.2497 0.000 3
NdTeCl (mp-1018818) 0.2487 0.009 3
HfVGe (mp-1018726) 0.0751 0.000 3
HfVSi (mp-1018720) 0.0478 0.000 3
LuTe2 (mp-973750) 0.2380 0.100 2
UTe2 (mp-21335) 0.2626 0.082 2
ErTe2 (mp-1018692) 0.2640 0.068 2
CeS2 (mp-1018663) 0.2598 0.014 2
TmTe2 (mp-1072729) 0.2480 0.078 2
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: Zr_sv V_pv Si
Final Energy/Atom
-8.4415 eV
Corrected Energy
-50.6491 eV
-50.6491 eV = -50.6491 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 652544
  • 42337
Submitted by
User remarks:
  • Vanadium zirconium silicide (1/1/1)

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)