material

RbVBr3
ID:

mp-570099
DOI:

10.17188/1275517

Tags: Rubidium vanadium(II) bromide

Material Details

Final Magnetic Moment
3.000 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
-1.228 eV

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

Energy Above Hull / Atom
< 0.001 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
3.88 g/cm3

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

Decomposes To
RbVBr3
Band Gap
0.589 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

Electronic Structure

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 255.7
AlN (mp-661) <1 0 0> <1 0 0> 246.0
AlN (mp-661) <1 0 1> <1 0 0> 196.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 148.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 49.4
BaF2 (mp-1029) <1 1 1> <1 0 0> 196.8
GaN (mp-804) <1 0 1> <1 0 1> 209.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 148.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 344.5
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 255.7
CeO2 (mp-20194) <1 1 0> <1 0 0> 246.0
GaAs (mp-2534) <1 0 0> <1 1 0> 170.5
KCl (mp-23193) <1 0 0> <1 1 0> 85.2
CdS (mp-672) <0 0 1> <1 0 0> 196.8
GaN (mp-804) <0 0 1> <0 0 1> 345.7
GaN (mp-804) <1 0 0> <1 0 0> 344.5
KCl (mp-23193) <1 1 0> <1 0 0> 295.3
LiF (mp-1138) <1 1 0> <1 0 0> 344.5
LiF (mp-1138) <1 1 1> <1 0 0> 196.8
Te2W (mp-22693) <1 0 0> <1 0 0> 98.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 196.8
TePb (mp-19717) <1 0 0> <1 1 0> 85.2
InAs (mp-20305) <1 1 1> <1 0 0> 196.8
ZnSe (mp-1190) <1 0 0> <1 1 0> 170.5
KTaO3 (mp-3614) <1 1 0> <1 0 0> 344.5
KTaO3 (mp-3614) <1 1 1> <1 0 0> 196.8
CdS (mp-672) <1 0 0> <1 0 1> 209.2
Te2Mo (mp-602) <0 0 1> <1 0 0> 344.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 344.5
GaSe (mp-1943) <0 0 1> <0 0 1> 49.4
Te2W (mp-22693) <0 0 1> <1 0 0> 246.0
TePb (mp-19717) <1 1 0> <1 0 0> 246.0
Te2Mo (mp-602) <1 1 0> <1 0 1> 278.9
BN (mp-984) <0 0 1> <0 0 1> 49.4
BN (mp-984) <1 0 0> <1 0 0> 246.0
BN (mp-984) <1 0 1> <1 0 0> 246.0
Ag (mp-124) <1 1 1> <1 0 0> 344.5
BN (mp-984) <1 1 0> <1 0 0> 98.4
Al (mp-134) <1 1 0> <1 0 0> 344.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 98.4
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 49.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 196.8
MoS2 (mp-1434) <0 0 1> <1 0 0> 246.0
Al (mp-134) <1 1 1> <1 0 0> 196.8
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 344.5
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 344.5
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 246.0
CdTe (mp-406) <1 0 0> <1 1 0> 85.2
CdTe (mp-406) <1 1 0> <1 0 0> 246.0
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 295.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
25 9 5 0 0 0
9 25 5 0 0 0
5 5 37 0 0 0
0 0 0 -1 0 0
0 0 0 0 -1 0
0 0 0 0 0 8
Compliance Tensor Sij (10-12Pa-1)
47.8 -16.7 -4.4 0 0 0
-16.7 47.8 -4.4 0 0 0
-4.4 -4.4 28 0 0 0
0 0 0 -1240.7 0 0
0 0 0 0 -1240.7 0
0 0 0 0 0 129
Shear Modulus GV
6 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
-2 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
-17.23
Poisson's Ratio
0.44

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.29 -0.00 0.00
-0.00 3.29 0.00
0.00 0.00 3.91
Dielectric Tensor εij (total)
10.53 -0.00 0.00
-0.00 10.53 0.00
0.00 0.00 23.59
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.50
Polycrystalline dielectric constant εpoly
(total)
14.88
Refractive Index n
1.87
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbNiBr3 (mp-27409) 0.0617 0.000 3
RbCuCl3 (mp-569526) 0.0769 0.050 3
CsMnBr3 (mp-23048) 0.0846 0.000 3
CsVBr3 (mp-23038) 0.0857 0.000 3
CsMgBr3 (mp-29750) 0.0537 0.000 3
Cs2LiGaF6 (mp-6654) 0.5447 0.000 4
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: Rb_sv V_pv Br
Final Energy/Atom
-4.2232 eV
Corrected Energy
-42.2323 eV
-42.2323 eV = -42.2323 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 201831
Submitted by
User remarks:
  • Rubidium vanadium(II) bromide

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)