material

LiHO

ID:

mp-625998

DOI:

10.17188/1278530


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
-1.832 eV

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

Energy Above Hull / Atom
0.020 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
1.38 g/cm3

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

Decomposes To
LiHO
Band Gap
4.022 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
Aem2 [39]
Hall
A 2 2c
Point Group
mm2
Crystal System
orthorhombic
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <1 1 1> <0 1 1> -0.000 227.2
LaF3 (mp-905) <1 1 1> <0 0 1> 0.000 206.1
Mg (mp-153) <1 1 0> <0 1 1> 0.000 259.6
KP(HO2)2 (mp-23959) <0 0 1> <0 1 1> 0.000 227.2
ZrO2 (mp-2858) <1 0 0> <0 1 1> 0.001 227.2
BN (mp-984) <1 0 1> <0 0 1> 0.001 160.3
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.001 251.9
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.002 366.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.002 137.4
AlN (mp-661) <1 1 0> <1 0 1> 0.002 136.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.002 126.8
LiTaO3 (mp-3666) <1 0 1> <0 1 1> 0.003 227.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.003 126.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.003 228.3
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.003 206.1
KP(HO2)2 (mp-23959) <0 1 0> <0 1 1> 0.004 227.2
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 0.004 357.0
CdS (mp-672) <1 1 1> <0 1 1> 0.005 259.6
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.005 227.2
TiO2 (mp-390) <1 1 1> <1 1 0> 0.006 273.9
LiF (mp-1138) <1 1 1> <1 0 0> 0.006 202.9
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.007 228.3
CdS (mp-672) <1 0 0> <1 0 1> 0.008 170.9
LiTaO3 (mp-3666) <0 0 1> <0 1 1> 0.008 259.6
C (mp-66) <1 0 0> <1 0 0> 0.008 25.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.009 202.9
LiTaO3 (mp-3666) <1 1 1> <0 1 1> 0.009 129.8
GaN (mp-804) <0 0 1> <0 1 1> 0.010 162.3
KCl (mp-23193) <1 1 0> <0 1 1> 0.010 292.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.012 202.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.012 202.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.012 206.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.013 251.9
Te2Mo (mp-602) <1 0 1> <0 1 1> 0.013 227.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.013 206.1
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.014 136.7
ZnO (mp-2133) <1 0 0> <0 0 1> 0.014 160.3
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.014 227.2
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.014 259.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.014 126.8
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.014 307.6
Ga2O3 (mp-886) <1 1 0> <1 1 1> 0.015 288.3
AlN (mp-661) <1 0 0> <1 0 0> 0.015 126.8
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.015 227.2
LiNbO3 (mp-3731) <1 1 1> <0 1 1> 0.015 129.8
PbS (mp-21276) <1 0 0> <1 1 1> 0.016 329.5
WS2 (mp-224) <0 0 1> <0 1 1> 0.016 162.3
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.016 162.3
DyScO3 (mp-31120) <1 0 1> <0 1 1> 0.017 227.2
LiNbO3 (mp-3731) <1 1 0> <0 1 1> 0.017 129.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 28 35 0 -1 0
28 99 35 0 -0 0
35 35 56 0 -0 0
0 0 0 12 0 -0
-1 -0 -0 0 12 0
0 0 0 -0 0 30
Compliance Tensor Sij (10-12Pa-1)
13.1 -1 -7.6 0 0.4 0
-1 13.1 -7.6 0 -0.1 0
-7.6 -7.6 27.4 0 0.3 0
0 0 0 84.5 0 0.5
0.4 -0.1 0.3 0 84.5 0
0 0 0 0.5 0 33.6
Shear Modulus GV
21 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
1.29
Poisson's Ratio
0.33

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
-0.76021 0.18275 -0.34700 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.05789
0.00000 0.00000 0.00000 0.00000 0.11895 0.00000
Piezoelectric Modulus ‖eijmax
0.85541 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.25 0.00 0.00
0.00 2.28 0.00
0.00 0.00 2.29
Dielectric Tensor εij (total)
8.32 0.00 0.00
0.00 2.32 0.00
0.00 0.00 5.20
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.27
Polycrystalline dielectric constant εpoly
(total)
5.28
Refractive Index n
1.51
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
VOF3 (mp-764287) 0.6305 0.020 3
VOF3 (mp-764252) 0.5563 0.045 3
LiHO (mp-23856) 0.1506 0.000 3
Zn(NCl)2 (mp-1078487) 0.7239 2.049 3
Zn(BrN)2 (mp-1080475) 0.7103 2.430 3
NaMn(HO)3 (mp-762488) 0.6924 0.078 4
PHOF2 (mp-698060) 0.7400 0.011 4
NaZn(HO)3 (mp-695960) 0.7209 0.002 4
NF (mp-1067139) 0.6459 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
-4.9631 eV
Corrected Energy
-31.1829 eV
-31.1829 eV = -29.7784 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)