material

Tl3BO3

ID:

mp-4584

DOI:

10.17188/1208268

Warnings: [?]
  1. Structure has been removed in the 2012 version of ICSD.

Tags: Thallium borate

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.658 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
7.46 g/cm3

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

Decomposes To
Stable
Band Gap
1.303 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/m [176]
Hall
-P 6c
Point Group
6/m
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
LiNbO3 (mp-3731) <1 1 0> <1 0 1> 0.000 255.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.001 307.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.001 76.9
Ge (mp-32) <1 1 1> <0 0 1> 0.001 230.8
CdS (mp-672) <1 0 1> <1 0 0> 0.004 293.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.005 230.8
SiC (mp-7631) <0 0 1> <0 0 1> 0.006 230.8
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.006 126.9
Si (mp-149) <1 1 0> <1 1 0> 0.006 126.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.008 230.8
SiC (mp-8062) <1 1 1> <0 0 1> 0.009 230.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.009 307.7
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.010 219.8
AlN (mp-661) <0 0 1> <0 0 1> 0.011 76.9
Ni (mp-23) <1 1 0> <1 1 0> 0.013 190.4
InSb (mp-20012) <1 1 1> <0 0 1> 0.013 76.9
Cu (mp-30) <1 0 0> <1 0 0> 0.014 183.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.014 126.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.014 190.4
ZnO (mp-2133) <1 0 1> <1 0 0> 0.015 219.8
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.016 230.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.017 190.4
Te2W (mp-22693) <1 0 0> <1 0 0> 0.017 293.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.017 76.9
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.018 256.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.019 76.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.020 256.5
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.022 253.8
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.024 183.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.027 183.2
TiO2 (mp-390) <1 1 0> <1 1 0> 0.028 317.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.029 293.1
Ge (mp-32) <1 1 0> <1 1 0> 0.030 190.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.033 230.8
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.033 317.3
C (mp-48) <0 0 1> <1 0 0> 0.034 293.1
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.038 317.3
ZnO (mp-2133) <1 1 1> <1 0 1> 0.038 255.6
GaN (mp-804) <0 0 1> <1 0 0> 0.040 329.8
GaP (mp-2490) <1 1 0> <1 1 0> 0.041 126.9
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.041 256.5
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.043 253.8
CdS (mp-672) <0 0 1> <1 0 0> 0.045 256.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.046 253.8
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.047 256.5
TePb (mp-19717) <1 1 0> <1 0 0> 0.050 183.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.051 190.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.054 256.5
Mg (mp-153) <0 0 1> <1 1 0> 0.056 317.3
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.057 255.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
39 6 16 0 -0 0
6 39 16 -0 -0 0
16 16 29 0 -0 0
-0 -0 0 9 0 -0
-0 -0 -0 0 9 -0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
33.3 2.8 -19.9 0 0 0
2.8 33.3 -19.9 0 0 0
-19.9 -19.9 56.5 0 0 0
0 0 0 111.1 0 0
0 0 0 0 111.1 0
0 0 0 0 0 61.1
Shear Modulus GV
11 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
20 GPa
Elastic Anisotropy
0.70
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: B O Tl_d
Final Energy/Atom
-5.4404 eV
Corrected Energy
-80.3797 eV
-80.3797 eV = -76.1660 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.98 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.98 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.79 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.79 eV
derivative discontinuity
functional
GLLB-SC
0.82 eV

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ICSD IDs
  • 8084
  • 2203
  • 10196

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)