material

Be2V

ID:

mp-11281

DOI:

10.17188/1187704


Tags: Beryllium vanadium (2/1)

Material Details

Final Magnetic Moment
0.010 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
-0.227 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
3.94 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.000 115.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 115.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.002 66.1
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.003 174.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.003 198.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.005 66.1
TbScO3 (mp-31119) <0 1 0> <1 0 1> 0.008 174.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.009 66.1
C (mp-66) <1 1 1> <0 0 1> 0.015 66.1
CdS (mp-672) <0 0 1> <0 0 1> 0.016 198.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.025 198.2
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.026 279.0
C (mp-48) <0 0 1> <0 0 1> 0.030 148.7
SiC (mp-7631) <1 1 1> <1 0 1> 0.030 244.5
BN (mp-984) <0 0 1> <0 0 1> 0.031 16.5
GaN (mp-804) <0 0 1> <0 0 1> 0.033 115.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.033 66.1
GaN (mp-804) <1 1 1> <1 1 1> 0.042 334.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.046 115.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.047 115.6
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.047 106.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.051 115.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.051 66.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.059 214.7
KCl (mp-23193) <1 1 1> <0 0 1> 0.065 214.7
Te2W (mp-22693) <0 0 1> <1 1 0> 0.069 266.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.074 213.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.076 184.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.088 66.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.095 276.9
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.097 106.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.103 247.8
Mg (mp-153) <0 0 1> <0 0 1> 0.104 115.6
AlN (mp-661) <0 0 1> <0 0 1> 0.105 214.7
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.108 264.3
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.110 313.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.121 66.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.123 215.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.126 198.2
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.129 276.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.132 148.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.140 264.3
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.142 264.3
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.145 215.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.145 214.7
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.148 264.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.151 66.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.152 66.1
Au (mp-81) <1 1 0> <1 0 1> 0.155 174.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.157 264.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
349 59 68 0 0 0
59 349 68 0 0 0
68 68 350 0 0 0
0 0 0 130 0 0
0 0 0 0 130 0
0 0 0 0 0 145
Compliance Tensor Sij (10-12Pa-1)
3 -0.4 -0.5 0 0 0
-0.4 3 -0.5 0 0 0
-0.5 -0.5 3.1 0 0 0
0 0 0 7.7 0 0
0 0 0 0 7.7 0
0 0 0 0 0 6.9
Shear Modulus GV
138 GPa
Bulk Modulus KV
160 GPa
Shear Modulus GR
137 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
138 GPa
Bulk Modulus KVRH
160 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.17

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Be_sv V_pv
Final Energy/Atom
-5.7398 eV
Corrected Energy
-68.8775 eV
-68.8775 eV = -68.8775 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58752

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)