material

RbTiBr3

ID:

mp-569807

DOI:

10.17188/1272692

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase Rubidium tribromotitanate(II)

Material Details

Final Magnetic Moment
2.589 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
-1.371 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
3.94 g/cm3

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

Decomposes To
Ti7Br16 + RbBr + Ti
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]
BN (mp-984) <0 0 1> <0 0 1> 0.000 213.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.000 159.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.001 213.1
Au (mp-81) <1 0 0> <1 0 0> 0.002 139.0
CsI (mp-614603) <1 0 0> <1 0 0> 0.002 185.4
SiC (mp-11714) <0 0 1> <1 1 1> 0.004 289.0
Ag (mp-124) <1 0 0> <1 0 0> 0.007 139.0
Ge (mp-32) <1 1 1> <1 1 1> 0.007 289.0
Ni (mp-23) <1 0 0> <1 0 0> 0.007 185.4
AlN (mp-661) <0 0 1> <0 0 1> 0.009 159.8
Cu (mp-30) <1 1 1> <0 0 1> 0.011 159.8
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.011 213.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.012 185.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.014 231.7
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.015 278.1
Au (mp-81) <1 1 1> <0 0 1> 0.017 213.1
GaAs (mp-2534) <1 1 1> <1 1 1> 0.019 289.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.020 53.3
GaP (mp-2490) <1 0 0> <1 0 1> 0.020 211.8
C (mp-66) <1 1 0> <1 1 1> 0.021 289.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.021 185.4
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.024 211.8
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.025 289.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.027 159.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.029 231.7
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.030 289.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.030 139.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.032 159.8
CdS (mp-672) <1 0 0> <1 1 1> 0.034 289.0
GaP (mp-2490) <1 1 1> <0 0 1> 0.034 53.3
GaP (mp-2490) <1 1 0> <0 0 1> 0.036 213.1
Ag (mp-124) <1 1 1> <0 0 1> 0.038 213.1
Si (mp-149) <1 1 0> <0 0 1> 0.039 213.1
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.040 213.1
Si (mp-149) <1 0 0> <1 0 1> 0.041 211.8
GaN (mp-804) <0 0 1> <1 0 0> 0.042 231.7
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.043 289.0
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.043 211.8
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.045 213.1
C (mp-48) <1 1 0> <1 0 0> 0.058 231.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.063 139.0
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.068 70.6
Mg (mp-153) <1 0 1> <1 0 0> 0.070 92.7
WS2 (mp-224) <0 0 1> <1 0 0> 0.073 231.7
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.073 70.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.073 231.7
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.075 324.4
InP (mp-20351) <1 0 0> <1 0 0> 0.088 139.0
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.094 213.1
Ag (mp-124) <1 1 0> <1 1 0> 0.095 240.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
24 9 11 0 0 -0
9 24 11 -0 0 -0
11 11 41 0 0 -0
0 0 0 4 -0 0
-0 0 0 -0 4 -0
-0 -0 -0 0 -0 7
Compliance Tensor Sij (10-12Pa-1)
52.3 -16.4 -9.4 0 0 0
-16.4 52.3 -9.4 0 0 0
-9.4 -9.4 29.2 0 0 0
0 0 0 235.1 0 0
0 0 0 0 235.1 0
0 0 0 0 0 137.2
Shear Modulus GV
7 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
0.93
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
RbTiCl3 (mp-28282) 0.0699 0.000 3
CsTiCl3 (mp-28283) 0.2526 0.018 3
BaNbS3 (mp-35143) 0.4085 0.004 3
BaTaSe3 (mp-1078588) 0.3028 0.027 3
BaNiCl3 (mp-1096852) 0.2382 0.283 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

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Rb_sv Ti_pv Br
Final Energy/Atom
-4.1212 eV
Corrected Energy
-41.2121 eV
-41.2121 eV = -41.2121 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 154257
Submitted by
User remarks:
  • High pressure experimental phase
  • Rubidium tribromotitanate(II)

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)