material

CaThBr6
ID:

mp-29015
DOI:

10.17188/1203064

Tags: Calcium thorium hexabromide

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
-1.805 eV

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

Energy Above Hull / Atom
0.053 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
4.69 g/cm3

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

Decomposes To
CaBr2 + ThBr4
Band Gap
2.054 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
Pmma [51]
Hall
-P 2a 2a
Point Group
mmm
Crystal System
orthorhombic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
GaTe (mp-542812) <0 0 1> <0 0 1> 77.1
SrTiO3 (mp-4651) <0 0 1> <0 1 1> 277.6
Au (mp-81) <1 0 0> <0 1 1> 69.4
Au (mp-81) <1 1 0> <0 1 0> 173.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 192.7
LaF3 (mp-905) <1 1 1> <0 1 1> 208.2
CdWO4 (mp-19387) <0 1 0> <0 1 0> 288.6
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 288.6
Al (mp-134) <1 0 0> <0 1 1> 277.6
YAlO3 (mp-3792) <1 1 0> <0 1 1> 277.6
Ag (mp-124) <1 0 0> <0 1 1> 69.4
Ag (mp-124) <1 1 0> <0 1 0> 173.1
Al2O3 (mp-1143) <0 0 1> <0 1 1> 138.8
KTaO3 (mp-3614) <1 0 0> <0 1 1> 277.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 269.8
TeO2 (mp-2125) <0 1 1> <0 1 0> 230.9
C (mp-66) <1 0 0> <0 1 0> 288.6
CdS (mp-672) <1 0 0> <0 1 0> 57.7
BN (mp-984) <1 1 1> <0 0 1> 269.8
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 288.6
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 277.6
SiC (mp-11714) <1 0 1> <0 0 1> 192.7
SiC (mp-7631) <1 0 1> <0 0 1> 192.7
AlN (mp-661) <1 0 0> <0 0 1> 346.9
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 288.6
SiO2 (mp-6930) <1 0 1> <1 1 0> 139.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 192.7
GaTe (mp-542812) <1 0 -1> <0 0 1> 77.1
TiO2 (mp-2657) <1 0 1> <0 1 0> 230.9
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 115.4
Mg (mp-153) <1 0 0> <0 0 1> 269.8
WS2 (mp-224) <1 1 0> <0 1 0> 230.9
CaF2 (mp-2741) <1 0 0> <0 1 1> 277.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 308.3
WS2 (mp-224) <0 0 1> <0 0 1> 308.3
GaN (mp-804) <1 1 1> <0 0 1> 154.2
InP (mp-20351) <1 1 1> <0 0 1> 308.3
Mg (mp-153) <0 0 1> <0 0 1> 308.3
BN (mp-984) <1 1 0> <0 0 1> 269.8
MgF2 (mp-1249) <1 0 1> <0 1 0> 230.9
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 230.9
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 269.8
TePb (mp-19717) <1 0 0> <0 0 1> 346.9
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 115.4
Te2W (mp-22693) <0 0 1> <0 1 0> 173.1
CdS (mp-672) <1 0 1> <0 0 1> 192.7
SiO2 (mp-6930) <0 0 1> <0 0 1> 346.9
LiF (mp-1138) <1 1 0> <1 1 0> 139.8
GaP (mp-2490) <1 0 0> <0 1 1> 277.6
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 346.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
47 1 16 0 0 0
1 4 3 0 0 0
16 3 49 0 0 0
0 0 0 0 0 0
0 0 0 0 9 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
23.7 -2 -7.6 0 0 0
-2 260.9 -15.9 0 0 0
-7.6 -15.9 24 0 0 0
0 0 0 2199.9 0 0
0 0 0 0 116.6 0
0 0 0 0 0 4324.3
Shear Modulus GV
7 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
48.90
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrThBr6 (mp-29016) 0.3177 0.045 3
BaThBr6 (mp-570615) 0.4768 0.061 3
Th(TeI)2 (mp-542180) 0.7336 0.000 3
TbCl3 (mp-23293) 0.3971 0.004 2
NdBr3 (mp-27975) 0.4375 0.000 2
SmBr3 (mp-27976) 0.4773 0.000 2
DyCl3 (mp-28448) 0.4632 0.000 2
NpBr3 (mp-567519) 0.3862 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: Ca_sv Th Br
Final Energy/Atom
-4.2095 eV
Corrected Energy
-73.7597 eV
Uncorrected energy = -67.3517 eV Composition-based energy adjustment (-0.534 eV/atom x 12.0 atoms) = -6.4080 eV Corrected energy = -73.7597 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 78768
Submitted by
User remarks:
  • Calcium thorium hexabromide

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)