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
NM
Formation Energy / Atom
-2.709 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
4.648 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

Electronic Structure

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%)

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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
V2OF5 (mp-764296) 0.5393 0.054 3
V2OF5 (mp-764367) 0.5412 0.088 3
V2OF5 (mp-765658) 0.5440 0.053 3
V2OF5 (mp-764633) 0.4982 0.104 3
LiVF6 (mp-766901) 0.4967 0.025 3
BiI4 (mp-950217) 0.6608 0.123 2
VF3 (mp-766116) 0.2734 0.195 2
MnF3 (mp-765931) 0.5109 0.043 2
TeO3 (mp-754658) 0.4488 0.021 2
YBr3 (mp-754815) 0.7178 0.000 2
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: Tb_3 Cl
Final Energy/Atom
-4.8082 eV
Corrected Energy
-76.9312 eV
-76.9312 eV = -76.9312 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 63543
Submitted by
User remarks:
  • Terbium chloride - HT

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)