material

BaVSe3

ID:

mp-27363

DOI:

10.17188/1201581


Tags: Barium catena-triselenidovanadate(IV) High pressure experimental phase

Material Details

Final Magnetic Moment
1.989 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
-1.199 eV

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

Energy Above Hull / Atom
0.036 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
5.48 g/cm3

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

Decomposes To
BaSe + VSe2
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
We have not yet calculated a detailed bandstructure for this material

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]
Te2Mo (mp-602) <0 0 1> <1 1 0> -1.457 219.9
Ag (mp-124) <1 1 0> <1 1 0> -1.397 73.3
TiO2 (mp-390) <1 0 0> <0 0 1> -1.357 299.3
ZnO (mp-2133) <1 0 1> <0 0 1> -1.278 213.8
Au (mp-81) <1 1 0> <1 1 0> -1.260 73.3
SiC (mp-7631) <0 0 1> <1 0 0> -1.179 296.2
SiC (mp-11714) <0 0 1> <1 0 0> -1.175 296.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> -1.119 213.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> -0.870 73.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> -0.852 253.9
AlN (mp-661) <1 0 0> <1 1 0> -0.832 219.9
GaTe (mp-542812) <1 0 1> <1 1 0> -0.828 293.2
Ga2O3 (mp-886) <1 1 0> <1 0 0> -0.828 296.2
ZnO (mp-2133) <0 0 1> <1 0 0> -0.824 296.2
TeO2 (mp-2125) <1 1 0> <1 1 0> -0.604 293.2
TiO2 (mp-2657) <1 0 0> <1 1 0> -0.571 219.9
LiGaO2 (mp-5854) <1 1 0> <1 0 0> -0.559 338.5
SiC (mp-11714) <1 0 1> <1 0 0> -0.388 126.9
Au (mp-81) <1 0 0> <1 0 0> -0.363 211.6
InAs (mp-20305) <1 1 0> <1 0 0> -0.277 211.6
Ag (mp-124) <1 0 0> <1 0 0> -0.254 211.6
Te2W (mp-22693) <0 1 0> <1 0 0> -0.242 211.6
ZnTe (mp-2176) <1 1 0> <1 0 0> -0.239 211.6
GaSe (mp-1943) <0 0 1> <1 1 0> -0.212 293.2
C (mp-66) <1 0 0> <1 0 0> -0.201 126.9
C (mp-66) <1 1 1> <1 1 0> -0.199 219.9
GaN (mp-804) <1 0 1> <0 0 1> -0.196 213.8
CaCO3 (mp-3953) <0 0 1> <1 1 0> -0.191 219.9
C (mp-66) <1 1 0> <1 0 1> -0.180 180.5
SiC (mp-8062) <1 1 0> <1 0 0> -0.125 211.6
AlN (mp-661) <1 0 1> <1 0 0> -0.100 126.9
C (mp-48) <1 0 1> <1 1 0> -0.097 219.9
Al (mp-134) <1 0 0> <1 1 0> -0.071 146.6
BN (mp-984) <0 0 1> <1 0 0> -0.059 169.3
KTaO3 (mp-3614) <1 0 0> <1 1 0> -0.053 146.6
GaN (mp-804) <0 0 1> <1 0 0> -0.047 169.3
Ni (mp-23) <1 1 0> <1 0 0> -0.034 211.6
LiF (mp-1138) <1 1 0> <1 0 0> -0.017 211.6
TePb (mp-19717) <1 1 1> <1 0 0> -0.016 296.2
NaCl (mp-22862) <1 0 0> <1 1 0> -0.015 293.2
PbS (mp-21276) <1 1 0> <1 0 0> -0.008 253.9
Te2W (mp-22693) <0 1 1> <1 1 0> -0.008 293.2
Ni (mp-23) <1 0 0> <1 0 0> 0.010 296.2
NaCl (mp-22862) <1 1 1> <1 0 0> 0.017 169.3
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.018 300.8
C (mp-48) <0 0 1> <0 0 1> 0.018 299.3
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.026 296.2
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.048 219.9
InP (mp-20351) <1 1 0> <1 0 0> 0.052 253.9
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.055 169.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaTiS3 (mp-7073) 0.0468 0.005 3
BaVS3 (mp-4227) 0.1293 0.014 3
BaVS3 (mp-555240) 0.1593 0.014 3
BaTiSe3 (mp-1079893) 0.0966 0.003 3
SrTiS3 (mp-1080529) 0.1254 0.084 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: V_pv Se Ba_sv
Final Energy/Atom
-5.4945 eV
Corrected Energy
-54.9451 eV
-54.9451 eV = -54.9451 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 10486
Submitted by
User remarks:
  • Barium catena-triselenidovanadate(IV)
  • High pressure experimental phase

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)