material

Na2BHO3

ID:

mp-556125

DOI:

10.17188/1183677


Tags: Sodium hydroxoborate

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
-2.225 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
2.29 g/cm3

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

Decomposes To
Stable
Band Gap
3.805 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InSb (mp-20012) <1 1 0> <1 1 0> 0.000 186.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.001 186.8
GaSe (mp-1943) <1 1 0> <0 1 1> 0.001 234.1
Mg (mp-153) <1 1 0> <0 1 0> 0.002 317.5
Ge (mp-32) <1 1 0> <0 1 0> 0.005 141.1
TiO2 (mp-2657) <1 1 1> <0 1 1> 0.005 234.1
GaAs (mp-2534) <1 1 0> <0 1 0> 0.008 141.1
LiF (mp-1138) <1 1 0> <0 1 0> 0.008 70.6
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.009 282.2
MgAl2O4 (mp-3536) <1 1 0> <0 1 0> 0.010 282.2
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.010 184.7
BN (mp-984) <0 0 1> <0 0 1> 0.011 153.9
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.013 141.1
C (mp-48) <0 0 1> <0 0 1> 0.016 184.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.019 153.9
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.020 247.0
Al (mp-134) <1 0 0> <0 1 0> 0.020 247.0
SiC (mp-11714) <1 1 1> <0 0 1> 0.021 277.0
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.022 282.2
AlN (mp-661) <1 0 0> <1 1 0> 0.025 93.4
C (mp-66) <1 0 0> <0 1 1> 0.026 140.5
Ni (mp-23) <1 1 0> <0 1 0> 0.030 35.3
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.030 86.5
GaN (mp-804) <1 1 1> <0 1 0> 0.031 247.0
ZnO (mp-2133) <1 0 0> <0 0 1> 0.033 123.1
KTaO3 (mp-3614) <1 0 0> <0 1 0> 0.033 247.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.034 215.4
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.034 153.9
Te2W (mp-22693) <0 1 1> <0 1 0> 0.034 176.4
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.035 275.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.038 186.8
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.043 153.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.045 153.9
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.045 153.9
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.047 317.5
MgO (mp-1265) <1 1 1> <0 1 0> 0.048 317.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.048 153.9
Ni (mp-23) <1 0 0> <0 0 1> 0.053 61.6
Mg (mp-153) <0 0 1> <0 1 1> 0.053 234.1
AlN (mp-661) <1 0 1> <1 1 1> 0.057 196.6
LiF (mp-1138) <1 0 0> <0 1 0> 0.058 247.0
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.059 187.3
Ni (mp-23) <1 1 1> <1 0 0> 0.059 86.5
Al (mp-134) <1 1 0> <0 1 0> 0.061 70.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.062 277.0
LaAlO3 (mp-2920) <1 0 0> <0 1 1> 0.064 140.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.064 153.9
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.066 246.2
TiO2 (mp-390) <1 1 1> <0 0 1> 0.068 277.0
BN (mp-984) <1 1 1> <1 0 1> 0.069 275.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
131 22 17 0 0 0
22 115 23 0 0 0
17 23 60 0 0 0
0 0 0 7 0 0
0 0 0 0 11 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
8 -1.2 -1.8 0 0 0
-1.2 9.6 -3.3 0 0 0
-1.8 -3.3 18.5 0 0 0
0 0 0 138.4 0 0
0 0 0 0 87.9 0
0 0 0 0 0 48.2
Shear Modulus GV
24 GPa
Bulk Modulus KV
48 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
42 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
45 GPa
Elastic Anisotropy
3.12
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
6
U Values
--
Pseudopotentials
VASP PAW: Na_pv B H O
Final Energy/Atom
-5.8312 eV
Corrected Energy
-171.7008 eV
-171.7008 eV = -163.2733 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 27211

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)