material

BeVCo2

ID:

mp-866288

DOI:

10.17188/1311536


Material Details

Final Magnetic Moment
0.483 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
-0.283 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
7.09 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
Fm3m [225]
Hall
-F 4 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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ag (mp-124) <1 1 1> <1 1 1> 0.000 209.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.001 30.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.001 42.8
GaP (mp-2490) <1 1 1> <1 1 1> 0.001 52.4
C (mp-66) <1 1 0> <1 1 0> 0.004 342.6
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.005 128.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.006 212.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.006 212.0
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.008 42.8
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.015 30.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.017 42.8
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.018 52.4
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.019 256.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.023 333.1
Au (mp-81) <1 1 1> <1 1 1> 0.024 209.8
Mg (mp-153) <0 0 1> <1 0 0> 0.024 212.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.034 209.8
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.038 212.0
Cu (mp-30) <1 1 1> <1 1 1> 0.046 157.3
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.046 209.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.049 151.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.049 128.5
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.056 151.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.058 151.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.066 256.9
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.067 151.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.068 90.8
Mg (mp-153) <1 1 1> <1 1 0> 0.072 299.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.072 151.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.074 60.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.080 242.2
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.080 151.4
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.081 333.1
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.084 128.5
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.086 272.5
C (mp-48) <1 0 0> <1 1 0> 0.086 171.3
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.088 85.6
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.095 121.1
Si (mp-149) <1 0 0> <1 0 0> 0.096 30.3
AlN (mp-661) <0 0 1> <1 0 0> 0.098 151.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.104 30.3
GaN (mp-804) <1 0 0> <1 0 0> 0.104 272.5
Al (mp-134) <1 1 0> <1 1 0> 0.110 256.9
Si (mp-149) <1 1 0> <1 1 0> 0.110 42.8
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.113 272.5
CdS (mp-672) <1 0 1> <1 0 0> 0.114 363.4
Si (mp-149) <1 1 1> <1 1 1> 0.115 52.4
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.115 299.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.116 151.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.118 42.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
217 181 181 0 -0 -0
181 217 181 0 -0 -0
181 181 217 0 -0 -0
0 0 0 116 -0 -0
-0 -0 -0 -0 116 0
-0 -0 -0 -0 0 116
Compliance Tensor Sij (10-12Pa-1)
19.2 -8.8 -8.8 0 0 0
-8.8 19.2 -8.8 0 0 0
-8.8 -8.8 19.2 0 0 0
0 0 0 8.6 0 0
0 0 0 0 8.6 0
0 0 0 0 0 8.6
Shear Modulus GV
77 GPa
Bulk Modulus KV
193 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
193 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
193 GPa
Elastic Anisotropy
5.60
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgTiIr2 (mp-864908) 0.0003 0.000 3
Er2IrRh (mp-861985) 0.0002 0.000 3
PaSiTc2 (mp-862814) 0.0003 0.000 3
LiSc2Au (mp-864772) 0.0003 0.000 3
TaZnRu2 (mp-865234) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0006 0.000 4
LiMgSnAu (mp-7554) 0.0006 0.063 4
LiMgSbPt (mp-571584) 0.0006 0.080 4
LiMgSbPd (mp-10179) 0.0006 0.067 4
LiMgSnPt (mp-11806) 0.0006 0.000 4
ScCu3 (mp-973100) 0.0006 0.040 2
CrN (mvc-15815) 0.0006 0.633 2
MnS (mp-850100) 0.0006 0.471 2
Si3F (mp-972767) 0.0006 0.785 2
HfCu3 (mp-865176) 0.0006 0.064 2
Br (mp-673171) 0.0006 0.616 1
Ti (mp-73) 0.0006 0.114 1
I (mp-684663) 0.0006 0.455 1
Cr (mp-90) 0.0006 0.000 1
Bi (mp-568610) 0.0006 0.153 1
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: Be_sv V_pv Co
Final Energy/Atom
-7.0452 eV
Corrected Energy
-28.1810 eV
-28.1810 eV = -28.1810 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

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)