material

Nb3SBr7

ID:

mp-29057

DOI:

10.17188/1203131

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

Tags: Tri-mue-bromo-mue3-thio-triangulo-triniobium tetrabromide

Material Details

Final Magnetic Moment
0.001 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
-1.039 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
4.64 g/cm3

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

Decomposes To
Stable
Band Gap
0.743 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
P3m1 [156]
Hall
P 3 2"
Point Group
3m
Crystal System
trigonal

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%)

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]
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.002 199.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.003 349.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.004 314.6
Mg (mp-153) <0 0 1> <0 0 1> 0.009 314.6
ZnO (mp-2133) <1 1 1> <1 0 0> 0.014 249.8
AlN (mp-661) <0 0 1> <0 0 1> 0.015 134.8
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.016 195.0
AlN (mp-661) <1 0 0> <1 0 0> 0.019 299.7
Cu (mp-30) <1 1 0> <1 0 0> 0.020 149.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.021 349.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.023 349.7
Te2W (mp-22693) <0 0 1> <1 0 0> 0.023 349.7
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.027 173.1
Cu (mp-30) <1 0 0> <0 0 1> 0.029 314.6
LaF3 (mp-905) <1 0 0> <1 0 1> 0.029 268.8
GdScO3 (mp-5690) <1 1 1> <1 1 1> 0.031 292.5
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.034 314.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.035 314.6
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.040 259.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.040 299.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.042 179.8
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.043 292.5
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.046 349.7
SiC (mp-11714) <1 1 0> <1 0 1> 0.047 268.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.047 149.9
SiC (mp-11714) <1 0 1> <1 1 0> 0.048 259.6
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.049 249.8
BN (mp-984) <0 0 1> <1 0 0> 0.058 299.7
LiF (mp-1138) <1 1 0> <1 0 0> 0.059 349.7
LaF3 (mp-905) <0 0 1> <0 0 1> 0.062 44.9
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.066 349.7
TePb (mp-19717) <1 1 0> <1 0 0> 0.067 299.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.068 179.8
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.071 349.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.075 179.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.076 179.8
C (mp-66) <1 0 0> <1 0 1> 0.087 201.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.090 134.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.091 224.7
CdS (mp-672) <1 1 0> <1 0 0> 0.097 50.0
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.097 268.8
CdS (mp-672) <1 0 0> <1 1 0> 0.098 86.5
TbScO3 (mp-31119) <1 1 1> <1 1 1> 0.101 292.5
Te2W (mp-22693) <1 1 1> <0 0 1> 0.102 224.7
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.105 268.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.106 44.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.106 134.8
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.111 134.4
PbSe (mp-2201) <1 0 0> <0 0 1> 0.112 314.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.114 134.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
78 20 -1 0 0 0
20 78 -1 -0 0 0
-1 -1 3 0 0 0
0 -0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
13.7 -3.5 1.8 -1.1 0 0
-3.5 13.7 1.8 1.1 0 0
1.8 1.8 306.7 0 0 0
-1.1 1.1 0 962.2 0 0
0 0 0 0 962.2 -2.3
0 0 0 0 -2.3 34.4
Shear Modulus GV
16 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
13 GPa
Elastic Anisotropy
38.92
Poisson's Ratio
0.21

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.07075 0.07074 0.00000 -0.06642 0.02425 0.06779
-0.01391 0.01391 0.00000 -0.02433 0.09438 -0.07074
-0.04211 -0.04211 0.15005 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.16144 C/m2
Crystallographic Direction vmax
0.00000
5.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
7.20 -0.00 0.00
-0.00 7.20 0.00
0.00 0.00 3.91
Dielectric Tensor εij (total)
9.67 -0.00 0.00
-0.00 9.67 0.00
0.00 0.00 4.07
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.10
Polycrystalline dielectric constant εpoly
(total)
7.81
Refractive Index n
2.47
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ta3SeI7 (mp-29116) 0.2821 0.007 3
Nb3TeCl7 (mp-28938) 0.3288 0.000 3
Nb3TeI7 (mp-567713) 0.3125 0.002 3
Nb3TeI7 (mp-29689) 0.3067 0.000 3
Nb3Cl8 (mp-29950) 0.2132 0.000 2
Fe7C3 (mp-18257) 0.6953 0.077 2
Nb3Br8 (mp-27771) 0.2818 0.000 2
SrAs3 (mp-1079945) 0.7001 0.018 2
Nb3I8 (mp-27772) 0.4229 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: S Br Nb_pv
Final Energy/Atom
-5.1707 eV
Corrected Energy
-57.5411 eV
-57.5411 eV = -56.8777 eV (uncorrected energy) - 0.6635 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 81078
Submitted by
User remarks:
  • Tri-mue-bromo-mue3-thio-triangulo-triniobium tetrabromide

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)