material

RbNiBr3

ID:

mp-27409

DOI:

10.17188/1201631


Tags: Rubidium nickel bromide

Material Details

Final Magnetic Moment
2.000 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
-0.946 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
4.23 g/cm3

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

Decomposes To
Stable
Band Gap
0.467 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

Topological data for ICSD ID 15011 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Line
* Semimetal
Enforced Semimetal with Line or Plane degeneracy

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
GaN (mp-804) <0 0 1> <0 0 1> 0.003 143.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.004 335.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.005 280.5
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.007 280.5
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.009 133.9
DyScO3 (mp-31120) <1 1 1> <1 1 1> 0.011 282.3
LaF3 (mp-905) <1 1 0> <1 0 0> 0.014 93.5
SiC (mp-11714) <1 1 0> <1 0 0> 0.014 327.2
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.015 200.9
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.015 282.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.016 143.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.018 233.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.018 327.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.018 327.2
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.020 46.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.022 233.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.024 140.2
C (mp-48) <1 0 0> <1 0 0> 0.025 233.7
Te2W (mp-22693) <0 0 1> <1 1 0> 0.026 242.9
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.027 282.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.028 233.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.029 327.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.035 233.7
MgO (mp-1265) <1 1 0> <1 0 0> 0.035 233.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.036 327.2
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.039 327.2
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.048 335.7
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.050 282.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.054 327.2
BN (mp-984) <0 0 1> <1 0 0> 0.057 327.2
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.058 191.8
Mg (mp-153) <1 1 1> <1 0 1> 0.062 267.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.064 233.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.065 335.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.066 233.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.067 233.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.068 233.7
NaCl (mp-22862) <1 0 0> <1 1 0> 0.071 161.9
Mg (mp-153) <0 0 1> <1 0 0> 0.073 140.2
CaCO3 (mp-3953) <1 0 1> <1 0 1> 0.076 267.9
AlN (mp-661) <1 1 0> <1 0 0> 0.078 327.2
Al2O3 (mp-1143) <1 0 0> <1 1 1> 0.082 188.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.082 233.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.082 140.2
WS2 (mp-224) <0 0 1> <1 0 0> 0.083 140.2
MgO (mp-1265) <1 0 0> <1 1 0> 0.086 161.9
Ni (mp-23) <1 0 0> <1 1 0> 0.089 161.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.090 233.7
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.092 161.9
TePb (mp-19717) <1 1 0> <0 0 1> 0.092 239.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
29 13 9 0 0 0
13 29 9 0 0 0
9 9 34 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)
44.8 -18.3 -6.9 0 0 0
-18.3 44.8 -6.9 0 0 0
-6.9 -6.9 33.2 0 0 0
0 0 0 1305.3 0 0
0 0 0 0 1305.3 0
0 0 0 0 0 126.3
Shear Modulus GV
6 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
12.55
Poisson's Ratio
0.40

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.77 -0.00 0.00
-0.00 3.77 0.00
0.00 0.00 4.89
Dielectric Tensor εij (total)
10.11 -0.00 0.00
-0.00 10.11 0.00
0.00 0.00 11.39
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.15
Polycrystalline dielectric constant εpoly
(total)
10.53
Refractive Index n
2.04
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbVBr3 (mp-570099) 0.0617 0.000 3
RbNiCl3 (mp-23486) 0.0537 0.000 3
CsCrCl3 (mp-570326) 0.0638 0.080 3
CsMnBr3 (mp-23048) 0.0433 0.000 3
CsMgBr3 (mp-29750) 0.0140 0.000 3
Cs2LiGaF6 (mp-6654) 0.5287 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 Ni_pv Br
Final Energy/Atom
-3.2798 eV
Corrected Energy
-32.7983 eV
-32.7983 eV = -32.7983 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15011
Submitted by
User remarks:
  • Rubidium nickel 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)