material

ThBr4

ID:

mp-570229

DOI:

10.17188/1275592

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase Thorium bromide - alpha

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
-1.750 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
5.52 g/cm3

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

Decomposes To
Stable
Band Gap
2.818 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
I41/a [88]
Hall
I 4bw 1bw
Point Group
4/m
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 ↑ ↓

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%)

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]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 145.8
GaP (mp-2490) <1 0 0> <0 0 1> 242.9
CaF2 (mp-2741) <1 0 0> <0 0 1> 242.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 194.4
Mg (mp-153) <1 1 1> <0 0 1> 242.9
Ni (mp-23) <1 1 1> <0 0 1> 340.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 145.8
AlN (mp-661) <0 0 1> <0 0 1> 340.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 242.9
Ni (mp-23) <1 1 0> <0 0 1> 242.9
C (mp-48) <0 0 1> <0 0 1> 340.1
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 213.9
Te2W (mp-22693) <0 1 0> <1 0 1> 107.0
Ni (mp-23) <1 0 0> <0 0 1> 48.6
SiC (mp-8062) <1 0 0> <0 0 1> 97.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 194.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 242.9
LiF (mp-1138) <1 1 1> <1 1 1> 143.2
WSe2 (mp-1821) <0 0 1> <1 1 1> 143.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 143.2
Si (mp-149) <1 0 0> <0 0 1> 242.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 242.9
KTaO3 (mp-3614) <1 1 0> <0 0 1> 340.1
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 213.9
GaN (mp-804) <0 0 1> <0 0 1> 242.9
CsI (mp-614603) <1 0 0> <0 0 1> 242.9
AlN (mp-661) <1 0 0> <0 0 1> 340.1
TiO2 (mp-390) <0 0 1> <1 0 0> 190.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 285.9
InAs (mp-20305) <1 0 0> <1 0 0> 190.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 242.9
Al (mp-134) <1 1 0> <0 0 1> 340.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 340.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 190.6
MgF2 (mp-1249) <0 0 1> <0 0 1> 194.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 242.9
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 134.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 242.9
CdS (mp-672) <1 0 0> <0 0 1> 145.8
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 145.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 242.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 340.1
Te2Mo (mp-602) <1 0 0> <1 0 1> 107.0
Al (mp-134) <1 1 1> <1 1 1> 143.2
CdSe (mp-2691) <1 0 0> <1 0 0> 190.6
KP(HO2)2 (mp-23959) <0 1 1> <1 0 1> 107.0
MgO (mp-1265) <1 0 0> <0 0 1> 242.9
GaSb (mp-1156) <1 0 0> <1 0 0> 190.6
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 213.9
SiC (mp-7631) <0 0 1> <0 0 1> 291.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
33 6 17 0 0 -3
6 33 17 0 0 3
17 17 64 0 0 0
0 0 0 12 0 0
0 0 0 0 12 0
-3 3 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
39.8 -6.2 -9.1 0 0 38.3
-6.2 39.8 -9.1 0 0 -38.3
-9.1 -9.1 20.5 0 0 0
0 0 0 85.3 0 0
0 0 0 0 85.3 0
38.3 -38.3 0 0 0 374.4
Shear Modulus GV
11 GPa
Bulk Modulus KV
23 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
3.18
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2TbF6 (mp-3010) 0.6699 0.000 3
K2ZrF6 (mp-5450) 0.7394 0.000 3
Cu2PPd2 (mp-1001022) 0.6889 0.005 3
K2TbF6 (mp-4377) 0.7404 0.000 3
ThI4 (mp-27697) 0.5461 0.000 2
ThCl4 (mp-567431) 0.1809 0.000 2
ThCl4 (mp-23215) 0.6325 0.008 2
PaCl4 (mp-27291) 0.7025 0.000 2
ThBr4 (mp-23160) 0.7156 0.008 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: Th Br
Final Energy/Atom
-4.5357 eV
Corrected Energy
-45.3568 eV
-45.3568 eV = -45.3568 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 6056
Submitted by
User remarks:
  • High pressure experimental phase
  • Thorium bromide - alpha

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)