material

V3B4
ID:

mp-569270
DOI:

10.17188/1275009

Tags: Vanadium boride (3/4)

Material Details

Final Magnetic Moment
0.008 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
-0.819 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
5.43 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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 615659 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]
Te2W (mp-22693) <0 0 1> <0 0 1> 0.067 154.2
PbS (mp-21276) <1 1 0> <0 0 1> 0.077 254.0
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.081 39.4
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.103 154.2
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.105 154.2
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.108 263.1
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.116 172.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.135 299.4
MgO (mp-1265) <1 1 0> <0 0 1> 0.151 127.0
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.159 90.7
InP (mp-20351) <1 1 0> <0 0 1> 0.172 254.0
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.177 315.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.186 136.1
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.190 169.0
Au (mp-81) <1 1 1> <0 0 1> 0.196 90.7
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.198 226.8
InSb (mp-20012) <1 0 0> <0 1 0> 0.201 354.9
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.205 118.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.208 54.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.214 136.1
CdTe (mp-406) <1 0 0> <0 1 0> 0.221 354.9
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.221 317.5
Al (mp-134) <1 0 0> <0 0 1> 0.228 81.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.231 81.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.239 154.2
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.240 172.4
PbS (mp-21276) <1 0 0> <0 0 1> 0.243 36.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.244 263.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.245 81.6
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.249 217.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.252 226.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.257 154.2
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.264 308.4
Ag (mp-124) <1 1 1> <0 0 1> 0.266 90.7
WS2 (mp-224) <1 0 1> <0 0 1> 0.273 281.2
AlN (mp-661) <1 1 1> <0 1 0> 0.276 197.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.281 154.2
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.283 117.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.290 154.2
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.302 208.6
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.305 197.2
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.309 45.4
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.336 281.2
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.338 283.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.339 154.2
GaN (mp-804) <1 1 0> <0 0 1> 0.340 172.4
TbScO3 (mp-31119) <1 0 0> <0 1 1> 0.359 323.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.365 217.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.367 136.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.369 263.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
484 138 145 0 0 0
138 637 100 0 0 0
145 100 626 0 0 0
0 0 0 231 0 0
0 0 0 0 262 0
0 0 0 0 0 223
Compliance Tensor Sij (10-12Pa-1)
2.3 -0.4 -0.5 0 0 0
-0.4 1.7 -0.2 0 0 0
-0.5 -0.2 1.7 0 0 0
0 0 0 4.3 0 0
0 0 0 0 3.8 0
0 0 0 0 0 4.5
Shear Modulus GV
234 GPa
Bulk Modulus KV
279 GPa
Shear Modulus GR
230 GPa
Bulk Modulus KR
277 GPa
Shear Modulus GVRH
232 GPa
Bulk Modulus KVRH
278 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.17

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca3(AlSi)2 (mp-9577) 0.6976 0.027 3
Sr3(AlSn)2 (mp-7376) 0.7472 0.005 3
Ta(MnB2)2 (mp-1077930) 0.6340 0.000 3
Mn2B4W (mp-1077988) 0.6744 0.017 3
Mn2B4Mo (mp-1078108) 0.6532 0.008 3
Cr3B4 (mp-889) 0.2129 0.016 2
Ta5B6 (mp-28629) 0.2395 0.004 2
Ta3B4 (mp-10142) 0.1765 0.000 2
Nb3B4 (mp-10255) 0.1957 0.000 2
V2B3 (mp-9208) 0.2544 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 B
Final Energy/Atom
-8.5287 eV
Corrected Energy
-59.7006 eV
-59.7006 eV = -59.7006 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 615676
  • 615671
  • 615659
  • 615668
Submitted by
User remarks:
  • Vanadium boride (3/4)

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)