material

TbCl3

ID:

mp-570232

DOI:

10.17188/1275594


Tags: Terbium chloride - HT

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
Non-magnetic
Formation Energy / Atom
-2.711 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
3.52 g/cm3

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

Decomposes To
Stable
Band Gap
4.521 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

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]
BN (mp-984) <1 1 1> <1 0 0> 0.001 306.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.001 108.4
Cu (mp-30) <1 0 0> <0 0 1> 0.002 170.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.004 213.3
Al (mp-134) <1 0 0> <0 0 1> 0.005 213.3
InAs (mp-20305) <1 0 0> <0 0 1> 0.009 341.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.011 341.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.014 213.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.017 42.7
SiC (mp-8062) <1 0 0> <0 0 1> 0.020 170.6
ZnO (mp-2133) <0 0 1> <1 0 1> 0.022 263.1
Ag (mp-124) <1 0 0> <0 0 1> 0.031 85.3
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.031 42.7
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.033 229.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.033 341.3
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.036 341.3
CdSe (mp-2691) <1 0 0> <0 0 1> 0.047 341.3
GaN (mp-804) <1 0 1> <1 0 0> 0.048 76.6
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.048 298.6
LaF3 (mp-905) <1 0 0> <0 0 1> 0.050 213.3
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.050 298.6
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.051 263.1
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.051 213.3
Ni (mp-23) <1 0 0> <0 0 1> 0.053 213.3
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.054 306.6
Au (mp-81) <1 0 0> <0 0 1> 0.057 85.3
BN (mp-984) <1 1 0> <1 0 0> 0.057 306.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.058 341.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.059 213.3
C (mp-48) <1 1 1> <1 0 0> 0.060 306.6
C (mp-66) <1 1 0> <0 0 1> 0.062 341.3
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.065 175.4
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.066 76.6
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.066 229.9
GaSe (mp-1943) <1 1 0> <1 0 0> 0.068 229.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.070 229.9
TePb (mp-19717) <1 1 0> <0 0 1> 0.071 298.6
KCl (mp-23193) <1 1 0> <1 0 1> 0.072 175.4
AlN (mp-661) <1 0 0> <1 1 1> 0.073 233.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.074 213.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.074 213.3
PbSe (mp-2201) <1 0 0> <0 0 1> 0.074 341.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.076 85.3
LiF (mp-1138) <1 1 0> <1 0 1> 0.082 263.1
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.083 213.3
Mg (mp-153) <0 0 1> <0 0 1> 0.084 213.3
GaN (mp-804) <0 0 1> <0 0 1> 0.084 213.3
ZrO2 (mp-2858) <1 1 -1> <1 1 1> 0.086 233.0
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.089 255.9
Si (mp-149) <1 1 1> <0 0 1> 0.091 255.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
20 10 10 0 0 0
10 20 10 0 0 0
10 10 26 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
74 -30.1 -16.2 0 0 0
-30.1 74 -16.2 0 0 0
-16.2 -16.2 50 0 0 0
0 0 0 153.6 0 0
0 0 0 0 153.6 0
0 0 0 0 0 62
Shear Modulus GV
8 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
0.92
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Tb_3 Cl
Final Energy/Atom
-4.8079 eV
Corrected Energy
-76.9261 eV
-76.9261 eV = -76.9261 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 63543

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)