material

Be12V

ID:

mp-571438

DOI:

10.17188/1276259


Tags: Beryllium vanadium (12/1) Vanadium beryllium (1/12)

Material Details

Final Magnetic Moment
0.409 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
-0.115 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
2.45 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
GaTe (mp-542812) <1 0 0> <1 0 0> 0.001 89.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.001 207.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.004 259.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.005 269.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.005 259.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.006 59.8
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.010 207.9
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.012 52.0
GaTe (mp-542812) <1 0 1> <1 1 0> 0.014 296.2
GaN (mp-804) <1 0 0> <1 1 0> 0.014 84.6
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.016 259.9
Cu (mp-30) <1 0 0> <0 0 1> 0.019 52.0
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.024 201.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.027 201.1
AlN (mp-661) <0 0 1> <1 0 0> 0.040 59.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.040 179.5
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.048 296.2
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.054 299.2
WS2 (mp-224) <1 1 1> <1 0 0> 0.056 239.4
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.062 299.2
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.066 179.5
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.068 209.5
BN (mp-984) <1 0 1> <1 1 1> 0.068 201.1
SiC (mp-11714) <1 0 0> <1 1 0> 0.072 127.0
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.076 259.9
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.078 211.6
LaF3 (mp-905) <0 0 1> <1 0 0> 0.085 89.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.101 179.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.102 179.5
Mg (mp-153) <1 0 0> <1 1 0> 0.102 84.6
SiC (mp-7631) <0 0 1> <1 0 0> 0.105 269.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.113 269.3
GaTe (mp-542812) <0 0 1> <1 0 0> 0.118 149.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.127 207.9
C (mp-66) <1 0 0> <0 0 1> 0.131 52.0
Ag (mp-124) <1 1 1> <1 1 0> 0.132 296.2
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.136 259.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.137 29.9
GaP (mp-2490) <1 1 0> <1 0 0> 0.154 299.2
SiC (mp-8062) <1 1 0> <1 0 0> 0.157 269.3
WS2 (mp-224) <1 1 0> <1 0 0> 0.160 239.4
BN (mp-984) <1 0 0> <0 0 1> 0.172 155.9
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.172 299.2
CdS (mp-672) <1 1 0> <1 0 0> 0.181 149.6
GaN (mp-804) <1 0 1> <1 0 0> 0.188 269.3
AlN (mp-661) <1 0 1> <1 1 0> 0.189 338.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.189 104.0
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.192 329.2
Si (mp-149) <1 1 0> <1 0 0> 0.197 299.2
SiC (mp-7631) <1 0 1> <1 1 0> 0.199 338.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
319 32 32 0 0 0
32 360 0 0 0 0
32 0 360 0 0 0
0 0 0 121 0 0
0 0 0 0 140 0
0 0 0 0 0 140
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.3 -0.3 0 0 0
-0.3 2.8 0 0 0 0
-0.3 0 2.8 0 0 0
0 0 0 8.3 0 0
0 0 0 0 7.1 0
0 0 0 0 0 7.1
Shear Modulus GV
145 GPa
Bulk Modulus KV
130 GPa
Shear Modulus GR
143 GPa
Bulk Modulus KR
130 GPa
Shear Modulus GVRH
144 GPa
Bulk Modulus KVRH
130 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.10

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Be_sv V_pv
Final Energy/Atom
-4.2562 eV
Corrected Energy
-55.3304 eV
-55.3304 eV = -55.3304 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150600
  • 616492
  • 616493

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)