material

TiBrO

ID:

mp-23002

DOI:

10.17188/1199155


Material Details

Final Magnetic Moment
0.009 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-2.372 eV

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

Energy Above Hull / Atom
0.018 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
4.14 g/cm3

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

Decomposes To
TiBr3 + Ti2O3
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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.001 227.8
LiTaO3 (mp-3666) <1 1 1> <1 0 1> 0.001 256.9
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.002 183.5
C (mp-48) <1 0 1> <0 0 1> 0.002 219.4
YAlO3 (mp-3792) <1 0 1> <1 0 1> 0.003 146.8
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.004 256.9
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.005 142.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.006 164.5
LiGaO2 (mp-5854) <0 1 1> <0 1 0> 0.006 85.4
Ga2O3 (mp-886) <1 1 1> <0 1 1> 0.006 252.9
PbS (mp-21276) <1 0 0> <0 1 0> 0.008 142.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.011 164.5
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.012 232.3
C (mp-48) <1 1 1> <1 1 0> 0.013 133.1
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.015 158.0
Al (mp-134) <1 1 0> <1 0 0> 0.017 68.1
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.017 110.1
Te2W (mp-22693) <0 1 1> <1 1 0> 0.019 177.5
WS2 (mp-224) <0 0 1> <0 1 1> 0.019 158.0
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.020 158.0
InP (mp-20351) <1 0 0> <0 1 0> 0.021 142.4
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.021 221.9
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.022 68.1
Mg (mp-153) <1 1 0> <1 1 0> 0.023 88.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.024 88.8
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.025 306.3
MgO (mp-1265) <1 0 0> <0 1 0> 0.026 142.4
GaN (mp-804) <0 0 1> <1 0 0> 0.027 136.1
GaN (mp-804) <1 1 0> <1 1 0> 0.027 88.8
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.028 142.4
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.030 256.3
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.030 266.3
Ge (mp-32) <1 0 0> <0 0 1> 0.030 164.5
Mg (mp-153) <1 0 1> <0 1 1> 0.031 221.3
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.031 102.1
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.031 44.4
Mg (mp-153) <0 0 1> <0 1 1> 0.032 158.0
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.033 123.4
Al (mp-134) <1 0 0> <0 0 1> 0.033 82.3
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.037 315.3
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.037 227.8
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.037 284.5
BaF2 (mp-1029) <1 1 0> <1 1 1> 0.039 278.7
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.039 126.4
Fe2O3 (mp-24972) <1 1 1> <1 0 1> 0.039 256.9
AlN (mp-661) <1 0 1> <1 1 1> 0.042 232.3
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.043 133.1
GaP (mp-2490) <1 1 0> <0 1 1> 0.045 126.4
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 0.045 142.4
KCl (mp-23193) <1 0 0> <1 1 1> 0.045 325.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
94 -1 -1 0 0 0
-1 6 -2 0 0 0
-1 -2 128 0 0 0
0 0 0 3 0 0
0 0 0 0 32 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
10.7 1.8 0.1 0 0 0
1.8 163.2 3.2 0 0 0
0.1 3.2 7.9 0 0 0
0 0 0 294.4 0 0
0 0 0 0 31.1 0
0 0 0 0 0 305.8
Shear Modulus GV
23 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
5 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
18.84
Poisson's Ratio
0.13

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CrBrO (mp-774210) 0.6395 0.033 3
TiClO (mp-22992) 0.5338 0.027 3
TiIN (mp-27848) 0.6626 0.000 3
TiBrN (mp-27849) 0.5770 0.000 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: O Ti_pv Br
Final Energy/Atom
-6.9583 eV
Corrected Energy
-43.1542 eV
-43.1542 eV = -41.7496 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 153713
  • 10419
  • 155650
Submitted by
User remarks:
  • Titanium oxide 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)