material

LiHO
ID:

mp-23856
DOI:

10.17188/1199764

Tags: Lithium hydroxide

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
NM
Formation Energy / Atom
-1.851 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
1.40 g/cm3

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

Decomposes To
Stable
Band Gap
4.265 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 27543 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
TiO2 (mp-390) <0 0 1> <0 0 1> 0.000 116.1
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.002 129.0
NaCl (mp-22862) <1 0 0> <0 0 1> 0.002 64.5
Ag (mp-124) <1 1 1> <1 1 0> 0.002 89.6
Cu (mp-30) <1 1 1> <1 0 0> 0.002 158.4
NaCl (mp-22862) <1 1 0> <1 0 1> 0.003 183.8
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.003 79.2
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.004 64.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.004 112.0
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.004 142.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.005 64.5
Ag (mp-124) <1 1 0> <1 0 0> 0.005 221.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.006 142.6
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.006 142.6
WS2 (mp-224) <1 1 0> <1 0 0> 0.006 79.2
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.006 90.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.006 64.5
SiC (mp-11714) <1 1 0> <1 1 0> 0.007 268.8
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.007 142.6
Mg (mp-153) <0 0 1> <1 0 0> 0.007 142.6
MoS2 (mp-1434) <1 1 1> <1 0 0> 0.008 237.6
Au (mp-81) <1 1 1> <1 1 0> 0.008 89.6
Au (mp-81) <1 1 0> <1 0 0> 0.008 221.8
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.008 258.5
GaSe (mp-1943) <1 0 1> <1 0 1> 0.009 204.3
C (mp-66) <1 0 0> <0 0 1> 0.009 12.9
WS2 (mp-224) <1 0 1> <0 0 1> 0.009 232.2
GaSe (mp-1943) <0 0 1> <1 1 0> 0.010 89.6
C (mp-66) <1 1 0> <1 1 0> 0.010 89.6
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.010 183.8
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.010 205.9
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.011 110.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.012 110.9
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.013 174.2
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.014 306.4
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.014 134.4
Al (mp-134) <1 0 0> <0 0 1> 0.015 64.5
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.015 103.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.015 110.9
AlN (mp-661) <0 0 1> <1 1 0> 0.016 179.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.017 51.6
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.017 110.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.018 316.8
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.018 322.4
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.020 89.6
InSb (mp-20012) <1 1 0> <1 1 1> 0.020 310.2
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.020 183.8
Cu (mp-30) <1 0 0> <0 0 1> 0.020 12.9
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.021 77.4
MgF2 (mp-1249) <1 1 1> <1 1 1> 0.021 180.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
64 6 2 0 0 0
6 64 2 0 0 0
2 2 12 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
15.8 -1.5 -2 0 0 0
-1.5 15.8 -2 0 0 0
-2 -2 84.8 0 0 0
0 0 0 3592.3 0 0
0 0 0 0 3592.3 0
0 0 0 0 0 28
Shear Modulus GV
16 GPa
Bulk Modulus KV
18 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
8 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
113.29
Poisson's Ratio
0.25

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
2.29 0.00 0.00
0.00 2.29 0.00
0.00 0.00 2.15
Dielectric Tensor εij (total)
6.23 0.00 0.00
0.00 6.23 0.00
0.00 0.00 3.12
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
2.24
Polycrystalline dielectric constant εpoly
(total)
5.20
Refractive Index n
1.50
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
VOF3 (mp-764287) 0.6805 0.020 3
VOF3 (mp-764252) 0.6015 0.045 3
LiHO (mp-625998) 0.1506 0.020 3
Zn(BrN)2 (mp-1080475) 0.7371 2.012 3
NaMn(HO)3 (mp-762488) 0.7293 0.078 4
NF (mp-1067139) 0.7040 0.414 2
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: Li_sv H O
Final Energy/Atom
-4.9827 eV
Corrected Energy
-31.3005 eV
-31.3005 eV = -29.8959 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 34888
  • 27543
Submitted by
User remarks:
  • Lithium hydroxide

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)