material

Na(BH)6

ID:

mp-978278

DOI:

10.17188/1315893


Tags: Disodium dodecahydro-closo-dodecaborate

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
-0.398 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
1.23 g/cm3

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

Decomposes To
Stable
Band Gap
5.644 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

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:
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> <1 0 -1> 74.4
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 287.8
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 72.6
Ni (mp-23) <1 1 0> <1 0 1> 156.9
ZnO (mp-2133) <1 0 1> <0 1 0> 335.8
BN (mp-984) <1 0 0> <0 0 1> 290.5
Ni (mp-23) <1 0 0> <1 0 -1> 74.4
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 335.8
CdS (mp-672) <1 0 0> <0 0 1> 145.2
NaCl (mp-22862) <1 1 1> <0 1 0> 335.8
C (mp-48) <0 0 1> <0 1 0> 287.8
MgF2 (mp-1249) <1 0 0> <1 1 0> 220.1
Ge (mp-32) <1 0 0> <0 1 0> 335.8
CdS (mp-672) <0 0 1> <0 1 0> 335.8
TiO2 (mp-2657) <1 0 0> <1 1 0> 110.0
Mg (mp-153) <0 0 1> <0 1 0> 335.8
SiC (mp-11714) <0 0 1> <1 0 0> 99.0
GaAs (mp-2534) <1 0 0> <0 1 0> 335.8
SiC (mp-7631) <0 0 1> <1 0 0> 99.0
TePb (mp-19717) <1 1 1> <1 0 0> 297.1
SiC (mp-11714) <1 1 1> <0 0 1> 217.9
Cu (mp-30) <1 1 0> <0 1 0> 335.8
CdWO4 (mp-19387) <0 1 1> <0 1 0> 239.8
MoS2 (mp-1434) <0 0 1> <0 1 0> 335.8
WS2 (mp-224) <0 0 1> <0 1 0> 335.8
YAlO3 (mp-3792) <0 1 0> <1 0 1> 156.9
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 335.8
Te2W (mp-22693) <0 0 1> <1 0 0> 198.0
ZnSe (mp-1190) <1 0 0> <0 1 0> 335.8
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 297.1
AlN (mp-661) <0 0 1> <0 1 1> 261.1
SiC (mp-11714) <1 1 0> <0 0 1> 217.9
ZnSe (mp-1190) <1 1 1> <0 1 0> 335.8
CdWO4 (mp-19387) <1 0 1> <1 1 0> 220.1
GaN (mp-804) <1 1 0> <1 0 0> 297.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 217.9
MgF2 (mp-1249) <0 0 1> <0 0 1> 217.9
Mg (mp-153) <1 0 0> <1 0 0> 99.0
Ag (mp-124) <1 0 0> <0 1 0> 287.8
GaN (mp-804) <0 0 1> <0 1 0> 335.8
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 0 1> 156.9
ZrO2 (mp-2858) <1 1 1> <0 1 1> 261.1
Al2O3 (mp-1143) <0 0 1> <1 0 -1> 223.2
Te2Mo (mp-602) <1 0 1> <1 0 -1> 223.2
Te2Mo (mp-602) <1 0 0> <0 1 0> 335.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 217.9
Te2W (mp-22693) <0 1 1> <0 1 0> 239.8
ZrO2 (mp-2858) <0 0 1> <0 0 1> 217.9
TiO2 (mp-390) <1 1 1> <0 0 1> 217.9
BN (mp-984) <1 0 1> <0 1 0> 335.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
11 5 3 0 -1 0
5 23 12 0 -1 0
3 12 34 0 -2 0
0 0 0 6 0 -0
-1 -1 -2 0 3 0
0 0 0 -0 0 7
Compliance Tensor Sij (10-12Pa-1)
107.1 -23 -2 0 21.7 0
-23 59.2 -17.6 0 7.1 0
-2 -17.6 36.3 0 11.2 0
0 0 0 176.2 0 5.1
21.7 7.1 11.2 0 345.1 0
0 0 0 5.1 0 149.7
Shear Modulus GV
6 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
9 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
1.59
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Na_pv B H
Final Energy/Atom
-5.0770 eV
Corrected Energy
-264.0030 eV
-264.0030 eV = -264.0030 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 164649
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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)