material

Li
ID:

mp-135
DOI:

10.17188/1189627

Tags: Lithium(7) High pressure experimental phase Lithium Lithium - LT

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
0.005 eV

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

Energy Above Hull / Atom
0.005 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
0.57 g/cm3

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

Decomposes To
Li
Band Gap
0.000 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
Im3m [229]
Hall
-I 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
InAs (mp-20305) <1 0 0> <1 0 0> 0.000 152.7
InAs (mp-20305) <1 1 1> <1 1 1> 0.000 264.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.000 182.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.000 142.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.000 152.7
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.001 264.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.001 61.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.001 105.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.001 149.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.001 183.1
CdS (mp-672) <0 0 1> <1 1 1> 0.002 61.0
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.004 142.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.004 293.6
ZnO (mp-2133) <1 1 1> <1 0 0> 0.004 317.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.005 132.9
InP (mp-20351) <1 1 0> <1 1 0> 0.005 49.8
Mg (mp-153) <0 0 1> <1 1 1> 0.006 61.0
InP (mp-20351) <1 1 1> <1 1 1> 0.006 61.0
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.006 162.7
BN (mp-984) <1 1 0> <1 0 0> 0.007 234.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.008 152.7
Cu (mp-30) <1 0 0> <1 0 0> 0.009 105.7
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.009 234.9
NaCl (mp-22862) <1 1 1> <1 0 0> 0.010 281.8
GaSe (mp-1943) <0 0 1> <1 0 0> 0.010 176.1
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.010 315.5
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.011 176.1
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.011 265.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.011 293.6
Cu (mp-30) <1 1 0> <1 1 0> 0.011 149.5
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.011 101.7
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.011 199.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.011 105.7
WS2 (mp-224) <1 0 1> <1 1 0> 0.012 232.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.012 152.7
C (mp-66) <1 1 1> <1 0 0> 0.012 176.1
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.012 176.1
Bi2Se3 (mp-541837) <1 0 0> <1 1 0> 0.012 249.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.014 182.7
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.014 176.1
CdSe (mp-2691) <1 1 1> <1 1 1> 0.014 264.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.014 61.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.015 61.0
Te2W (mp-22693) <0 1 1> <1 0 0> 0.015 58.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.015 58.7
GaP (mp-2490) <1 1 1> <1 1 0> 0.016 265.7
Au (mp-81) <1 1 0> <1 1 0> 0.016 49.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.016 152.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.016 282.3
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.017 182.7
Up to 50 entries displayed.
†minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Weighted surface energy γ
0.50 J/m2 (0.03 eV/Å2)
Weighted work function Φ
2.85 eV
Shape factor η
4.95
Surface energy anisotropy αγ
0.044
Miller Indices
(hkl) 		Surface Energy
(J/m2, eV/Å2) 		Work Function
(eV) 		Area Fraction Slab
(CIF)
(100) 0.46, 0.03 2.96 0.25
(310) 0.50, 0.03 2.69 0.16
(110) 0.50, 0.03 3.18 0.13
(320) 0.50, 0.03 2.95 0.18
(210) 0.51, 0.03 2.99 0.00
(221) 0.52, 0.03 2.55 0.20
(331) 0.52, 0.03 2.94 0.00
(332) 0.52, 0.03 2.81 0.05
(311) 0.53, 0.03 2.91 0.03
(321) 0.53, 0.03 2.70 0.00
(322) 0.54, 0.03 2.74 0.00
(211) 0.54, 0.03 2.93 0.00
(111) 0.54, 0.03 2.60 0.00

Grain Boundaries

Reference for grain boundary energies and properties:
Sigma, Σ
 type
rotation axis rotation angle GB plane Energy, 𝛾GB
(J/m2) 		Work of Separation, Wsep
(J/m2) 		Structure
(CIF)
3 tilt [111] 180.00 (110) 0.05 0.95
3 tilt [110] 109.47 (112) 0.05 1.02
3 twist [111] 60.00 (111) 0.17 0.92
5 tilt [100] 36.87 (012) 0.15 0.86
5 tilt [100] 53.13 (013) 0.16 0.84
5 twist [100] 36.87 (100) 0.27 0.65
7 tilt [111] 38.21 (132) 0.14 0.93
7 twist [111] 38.21 (111) 0.21 0.87
9 twist [110] 38.94 (110) 0.08 0.91
9 tilt [110] 38.94 (221) 0.20 0.84

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
15 13 13 0 0 0
13 15 13 0 0 0
13 13 15 0 0 0
0 0 0 11 0 0
0 0 0 0 11 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
374.9 -175.5 -175.5 0 0 0
-175.5 374.9 -175.5 0 0 0
-175.5 -175.5 374.9 0 0 0
0 0 0 91.2 0 0
0 0 0 0 91.2 0
0 0 0 0 0 91.2
Shear Modulus GV
7 GPa
Bulk Modulus KV
14 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
14 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
12.18
Poisson's Ratio
0.36

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -1.904 20.295 0.781 3.021
pack_evans_james -1.904 20.295 0.087 2.345
vinet -1.904 20.291 0.788 3.551
tait -1.904 20.285 0.088 4.438
birch_euler -1.904 20.291 0.098 -0.625
pourier_tarantola -1.904 20.292 0.015 1.359
birch_lagrange -1.904 20.296 0.053 5.189
murnaghan -1.903 20.306 0.085 2.271
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CeCd2Ag (mp-31173) 0.0000 0.042 3
ScCo2Sn (mp-3791) 0.0000 0.000 3
AlVCo2 (mp-4955) 0.0000 0.000 3
MnAlPd2 (mp-10891) 0.0000 0.030 3
ScInNi2 (mp-21301) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.088 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.096 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Ca3Tl (mp-30482) 0.0000 0.046 2
NdMg3 (mp-1787) 0.0000 0.000 2
PrMg3 (mp-428) 0.0000 0.023 2
K3Sb (mp-10159) 0.0000 0.028 2
LiCd (mp-1437) 0.0000 0.000 2
Sr (mp-95) 0.0000 0.013 1
Yb (mp-71) 0.0000 0.017 1
Fe (mp-13) 0.0000 0.000 1
Dy (mp-10751) 0.0000 0.147 1
La (mp-10023) 0.0000 0.134 1
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
Final Energy/Atom
-1.9038 eV
Corrected Energy
-1.9038 eV
Uncorrected energy = -1.9038 eV Corrected energy = -1.9038 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 642104
  • 151210
  • 44613
  • 44759
  • 53752
  • 77370
  • 57409
  • 76946
  • 44367
  • 109135
  • 104737
  • 181253
  • 642102
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User remarks:
  • Lithium

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)