material

NaBr

ID:

mp-22916

DOI:

10.17188/1199081


Tags: Sodium bromide Halite

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
Unknown
Formation Energy / Atom
-1.586 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
3.12 g/cm3

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

Decomposes To
Stable
Band Gap
4.090 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
KCl (mp-23193) <1 0 0> <1 0 0> 0.000 327.0
ZnO (mp-2133) <1 0 1> <1 0 0> 0.000 218.0
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.001 102.8
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.001 72.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.002 51.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.002 36.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.003 290.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.003 72.7
GaN (mp-804) <0 0 1> <1 1 1> 0.003 62.9
C (mp-66) <1 1 0> <1 1 0> 0.003 308.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.006 251.7
C (mp-48) <0 0 1> <1 1 1> 0.007 62.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.010 251.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.010 205.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.010 145.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.011 290.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.011 290.7
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.013 154.1
PbS (mp-21276) <1 1 1> <1 1 1> 0.017 62.9
PbS (mp-21276) <1 1 0> <1 1 0> 0.017 51.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.018 36.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.018 145.3
Ni (mp-23) <1 0 0> <1 1 0> 0.018 256.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.023 308.3
Cu (mp-30) <1 1 0> <1 1 0> 0.027 205.5
Al (mp-134) <1 1 1> <1 1 1> 0.027 251.7
Al (mp-134) <1 1 0> <1 1 0> 0.028 205.5
Al (mp-134) <1 0 0> <1 0 0> 0.029 145.3
ZnO (mp-2133) <1 0 0> <1 1 1> 0.036 314.6
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.037 218.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.038 154.1
Ag (mp-124) <1 0 0> <1 0 0> 0.042 290.7
MgO (mp-1265) <1 1 1> <1 0 0> 0.058 254.3
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.060 290.7
Ni (mp-23) <1 1 1> <1 1 1> 0.068 62.9
Ni (mp-23) <1 1 0> <1 1 0> 0.069 51.4
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.081 254.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.095 154.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.096 363.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.097 327.0
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.114 314.6
C (mp-48) <1 0 1> <1 0 0> 0.117 218.0
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.119 314.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.121 290.7
C (mp-48) <1 1 0> <1 0 0> 0.126 327.0
Mg (mp-153) <1 0 0> <1 0 0> 0.126 181.7
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.127 109.0
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.129 188.8
BN (mp-984) <0 0 1> <1 0 0> 0.130 109.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.136 181.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
46 17 17 0 0 0
17 46 17 0 0 0
17 17 46 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
27 -7.3 -7.3 0 0 0
-7.3 27 -7.3 0 0 0
-7.3 -7.3 27 0 0 0
0 0 0 101 0 0
0 0 0 0 101 0
0 0 0 0 0 101
Shear Modulus GV
12 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
27 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.31

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.83 -0.00 -0.00
-0.00 2.82 0.00
-0.00 0.00 2.82
Dielectric Tensor εij (total)
7.30 -0.00 -0.00
-0.00 7.29 -0.00
-0.00 -0.00 7.30
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.82
Polycrystalline dielectric constant εpoly
(total)
7.30
Refractive Index n
1.68
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Na_pv Br
Final Energy/Atom
-3.0574 eV
Corrected Energy
-6.1148 eV
-6.1148 eV = -6.1148 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41440
  • 61672
  • 52239
  • 53822
  • 44278
  • 18013
  • 26910

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)