material

VSbRu
ID:

mp-31455
DOI:

10.17188/1205670

Tags: Vanadium ruthenium antimonide (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
-0.234 eV

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

Energy Above Hull / Atom
0.025 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
8.23 g/cm3

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

Decomposes To
V3Ru + Sb2Ru + VRu
Band Gap
0.274 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 107124 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

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]
C (mp-48) <0 0 1> <1 1 1> 0.000 63.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.000 206.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.000 146.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.001 253.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.007 292.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.013 103.3
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.013 73.1
Al (mp-134) <1 1 1> <1 1 1> 0.022 253.1
Al (mp-134) <1 1 0> <1 1 0> 0.022 206.7
Al (mp-134) <1 0 0> <1 0 0> 0.022 146.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.026 328.8
Ni (mp-23) <1 0 0> <1 1 0> 0.028 258.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.038 219.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.047 155.0
Ag (mp-124) <1 0 0> <1 0 0> 0.048 292.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.071 51.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.072 36.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.076 292.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.081 73.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.084 292.3
GaN (mp-804) <0 0 1> <1 1 1> 0.085 63.3
C (mp-66) <1 1 0> <1 1 0> 0.087 310.0
Ni (mp-23) <1 1 1> <1 1 1> 0.113 63.3
Ni (mp-23) <1 1 0> <1 1 0> 0.113 51.7
ZnO (mp-2133) <1 0 0> <1 1 1> 0.149 316.4
Au (mp-81) <1 0 0> <1 0 0> 0.150 292.3
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.168 155.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.182 310.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.192 155.0
PbS (mp-21276) <1 1 1> <1 1 1> 0.192 63.3
PbS (mp-21276) <1 1 0> <1 1 0> 0.193 51.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.195 36.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.197 146.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.245 292.3
Cu (mp-30) <1 1 0> <1 1 0> 0.254 206.7
Mg (mp-153) <1 0 0> <1 0 0> 0.257 182.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.259 292.3
C (mp-48) <1 1 0> <1 0 0> 0.266 328.8
AlN (mp-661) <0 0 1> <1 0 0> 0.268 292.3
C (mp-48) <1 0 1> <1 0 0> 0.279 219.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.279 292.3
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.284 189.9
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.293 316.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.307 219.2
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.335 206.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.342 292.3
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.342 189.9
GaN (mp-804) <1 0 0> <1 0 0> 0.353 182.7
LaF3 (mp-905) <1 0 0> <1 1 1> 0.357 316.4
MgO (mp-1265) <1 1 1> <1 0 0> 0.385 255.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
235 129 129 0 0 0
129 235 129 0 0 0
129 129 235 0 0 0
0 0 0 46 0 0
0 0 0 0 46 0
0 0 0 0 0 46
Compliance Tensor Sij (10-12Pa-1)
6.9 -2.5 -2.5 0 0 0
-2.5 6.9 -2.5 0 0 0
-2.5 -2.5 6.9 0 0 0
0 0 0 21.6 0 0
0 0 0 0 21.6 0
0 0 0 0 0 21.6
Shear Modulus GV
49 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
164 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.36

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 2.14544 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 2.14544 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 2.14544
Piezoelectric Modulus ‖eij‖max
2.14544 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
32.12 0.00 0.00
0.00 32.12 0.00
0.00 0.00 32.12
Dielectric Tensor εij (total)
55.75 0.00 0.00
0.00 55.75 0.00
0.00 0.00 55.75
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
32.12
Polycrystalline dielectric constant εpoly
(total)
55.75
Refractive Index n
5.67
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ScSbPt (mp-7173) 0.0000 0.000 3
MgAgAs (mp-3477) 0.0000 0.139 3
TaCoSb (mp-31459) 0.0000 0.097 3
TmSbPt (mp-16314) 0.0000 0.000 3
ErSbPd (mp-11836) 0.0000 0.000 3
PrH2 (mp-24095) 0.0000 0.000 2
Li2S (mp-1153) 0.0000 0.000 2
PRh2 (mp-2732) 0.0000 0.000 2
In2Pt (mp-22682) 0.0000 0.000 2
VH2 (mp-24728) 0.0000 0.000 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: V_pv Sb Ru_pv
Final Energy/Atom
-7.7301 eV
Corrected Energy
-23.1904 eV
-23.1904 eV = -23.1904 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 107124
Submitted by
User remarks:
  • Vanadium ruthenium antimonide (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)