material

NaBH4

ID:

mp-38725

DOI:

10.17188/1207558


Tags: Sodium tetrahydridoborate - beta High pressure experimental phase Sodium tetrahydridoborate

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
FM
Formation Energy / Atom
-0.424 eV

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

Energy Above Hull / Atom
< 0.001 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
1.15 g/cm3

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

Decomposes To
NaBH4
Band Gap
6.398 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/nmc [137]
Hall
P 4n 2n 1n
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

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]
Ge (mp-32) <1 0 0> <0 0 1> 0.000 165.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.001 165.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.002 165.9
ZnO (mp-2133) <1 0 0> <1 0 1> 0.002 157.5
C (mp-48) <1 1 1> <0 0 1> 0.003 202.7
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.004 276.4
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.006 121.6
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.007 202.7
CdS (mp-672) <1 1 0> <1 0 1> 0.008 252.0
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.008 313.3
C (mp-48) <0 0 1> <1 0 1> 0.008 31.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.009 202.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.009 73.7
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.010 283.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.011 165.9
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.012 144.5
PbS (mp-21276) <1 0 0> <1 1 0> 0.012 36.1
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.012 283.4
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.012 157.5
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.013 239.6
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.013 216.7
LaF3 (mp-905) <1 0 1> <1 0 1> 0.014 283.4
Ni (mp-23) <1 1 1> <0 0 1> 0.014 147.4
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.014 350.1
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.014 313.3
TiO2 (mp-390) <1 0 0> <1 0 1> 0.015 220.5
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.015 92.1
PbS (mp-21276) <1 1 0> <1 0 0> 0.015 51.1
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.016 276.4
Cu (mp-30) <1 1 0> <1 0 0> 0.016 204.3
MgO (mp-1265) <1 1 0> <1 0 0> 0.016 25.5
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.016 162.2
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.017 220.5
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.017 283.4
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.017 153.2
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.017 221.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.018 18.4
TbScO3 (mp-31119) <1 0 0> <1 0 0> 0.018 280.9
KCl (mp-23193) <1 1 0> <1 0 0> 0.019 229.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.019 243.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.019 73.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.019 243.3
Fe3O4 (mp-19306) <1 1 0> <1 0 0> 0.020 102.2
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.020 216.7
SiC (mp-11714) <1 0 1> <0 0 1> 0.021 129.0
WS2 (mp-224) <1 1 0> <0 0 1> 0.021 313.3
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.022 216.7
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.022 220.5
Mg (mp-153) <1 0 0> <1 1 0> 0.023 180.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.023 36.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
38 6 12 0 0 0
6 38 12 0 0 0
12 12 38 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 6
Compliance Tensor Sij (10-12Pa-1)
29.9 -2 -8.9 0 0 0
-2 29.9 -8.9 0 0 0
-8.9 -8.9 31.8 0 0 0
0 0 0 104.3 0 0
0 0 0 0 104.3 0
0 0 0 0 0 166.9
Shear Modulus GV
11 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
10 GPa
Bulk Modulus KR
19 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
19 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CsGaH4 (mp-984550) 0.2033 0.000 3
SrSO4 (mp-7811) 0.3083 0.217 3
CsClO4 (mp-675623) 0.1685 0.150 3
NaBH4 (mp-976181) 0.3206 0.011 3
CsBrO4 (mp-29577) 0.2005 0.024 3
KSc(BH4)4 (mp-866638) 0.7362 0.000 4
RbP(HO)2 (mp-24212) 0.7010 0.000 4
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: B H Na_pv
Final Energy/Atom
-3.9158 eV
Corrected Energy
-46.9891 eV
-46.9891 eV = -46.9891 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 167235
  • 181024
  • 159241
  • 261750
  • 165836
User remarks:
  • High pressure experimental phase
  • Sodium tetrahydridoborate

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)