material

LiBH4

ID:

mp-30209

DOI:

10.17188/1204621


Tags: Lithium tetradeuteridoborate Lithium tetrahydridoborate Lithium boron hydride - RT

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
-0.433 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
0.70 g/cm3

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

Decomposes To
Stable
Band Gap
6.812 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]
SiC (mp-8062) <1 0 0> <0 1 0> 0.000 153.1
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.000 285.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.001 355.7
GaN (mp-804) <1 0 0> <1 0 1> 0.001 168.0
GaAs (mp-2534) <1 1 1> <1 0 0> 0.001 285.0
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.002 226.1
TeO2 (mp-2125) <1 1 1> <0 0 1> 0.002 207.5
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.003 224.0
Ag (mp-124) <1 0 0> <0 1 0> 0.003 275.7
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.003 280.0
TePb (mp-19717) <1 1 1> <1 1 0> 0.004 226.1
Ge (mp-32) <1 1 1> <1 0 0> 0.004 285.0
AlN (mp-661) <0 0 1> <0 1 0> 0.004 153.1
LiF (mp-1138) <1 0 0> <1 0 1> 0.004 168.0
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.005 226.1
ZnO (mp-2133) <1 0 1> <0 1 1> 0.005 298.4
CdTe (mp-406) <1 1 1> <1 1 0> 0.005 226.1
AlN (mp-661) <1 0 1> <0 1 0> 0.005 214.4
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.005 170.5
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.005 275.7
Au (mp-81) <1 0 0> <0 1 0> 0.006 275.7
Te2W (mp-22693) <0 1 0> <0 1 0> 0.006 214.4
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.006 213.1
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.006 296.4
InSb (mp-20012) <1 1 1> <1 1 0> 0.006 226.1
CdS (mp-672) <1 1 0> <0 0 1> 0.006 148.2
WS2 (mp-224) <1 0 0> <1 1 0> 0.007 226.1
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.008 336.9
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.009 275.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.010 226.1
CdS (mp-672) <1 0 1> <1 1 0> 0.010 226.1
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.011 213.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.011 190.0
C (mp-48) <1 0 0> <1 1 1> 0.012 191.5
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.012 169.6
C (mp-66) <1 1 0> <1 0 0> 0.013 142.5
NaCl (mp-22862) <1 1 1> <1 0 0> 0.014 285.0
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.014 213.1
CdS (mp-672) <0 0 1> <0 0 1> 0.014 355.7
KP(HO2)2 (mp-23959) <0 1 1> <0 1 0> 0.015 214.4
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.015 237.1
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.015 168.0
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.015 127.9
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.015 142.5
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.015 214.4
BN (mp-984) <1 1 0> <0 1 1> 0.015 170.5
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.015 214.4
BN (mp-984) <0 0 1> <0 0 1> 0.016 88.9
GaTe (mp-542812) <0 0 1> <0 1 1> 0.016 298.4
Ni (mp-23) <1 0 0> <1 1 0> 0.016 169.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
27 15 12 0 0 0
15 18 8 0 0 0
12 8 32 0 0 0
0 0 0 6 0 0
0 0 0 0 4 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
71.6 -53.2 -13.7 0 0 0
-53.2 102.6 -5.5 0 0 0
-13.7 -5.5 37.4 0 0 0
0 0 0 157.8 0 0
0 0 0 0 240.1 0
0 0 0 0 0 105.3
Shear Modulus GV
7 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
15 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
16 GPa
Elastic Anisotropy
1.12
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: H Li_sv B
Final Energy/Atom
-4.0236 eV
Corrected Energy
-96.5655 eV
-96.5655 eV = -96.5655 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161952
  • 161953
  • 161954
  • 95207
  • 153287
  • 245568
  • 180103
  • 245567
  • 161951
Submitted by
User remarks:
  • origin unknown

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)