material

LiCu2Si
ID:

mp-7473
Tags: Lithium copper silicide (1/2/1)

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
-0.226 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
5.72 g/cm3

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

Decomposes To
Stable
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 15128 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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]
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 33.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 46.8
GaAs (mp-2534) <1 1 1> <1 1 1> 0.000 57.3
AlN (mp-661) <0 0 1> <1 1 1> 0.000 229.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.002 187.1
InSb (mp-20012) <1 1 1> <1 1 1> 0.002 229.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.003 33.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.004 46.8
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.004 57.3
CdTe (mp-406) <1 1 0> <1 1 0> 0.005 187.1
CdTe (mp-406) <1 1 1> <1 1 1> 0.005 229.1
LiF (mp-1138) <1 1 1> <1 0 0> 0.007 231.5
Ge (mp-32) <1 0 0> <1 0 0> 0.008 33.1
Ge (mp-32) <1 1 0> <1 1 0> 0.009 46.8
Ge (mp-32) <1 1 1> <1 1 1> 0.010 57.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.010 280.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.014 229.1
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.016 231.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.020 231.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.020 231.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.025 93.5
Ni (mp-23) <1 1 0> <1 1 0> 0.027 140.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.029 33.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.035 46.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.036 140.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.036 66.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.037 165.3
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.038 229.1
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.040 264.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.043 93.5
GaN (mp-804) <0 0 1> <1 1 1> 0.044 171.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.044 165.3
TiO2 (mp-390) <1 0 0> <1 0 0> 0.050 330.7
AlN (mp-661) <1 0 1> <1 0 0> 0.051 198.4
Cu (mp-30) <1 0 0> <1 0 0> 0.051 66.1
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.053 231.5
SiC (mp-7631) <0 0 1> <1 1 0> 0.053 233.8
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.055 140.3
SiC (mp-11714) <0 0 1> <1 1 0> 0.055 233.8
C (mp-48) <0 0 1> <1 1 0> 0.057 280.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.063 264.5
BN (mp-984) <0 0 1> <1 0 0> 0.070 264.5
Al (mp-134) <1 0 0> <1 0 0> 0.072 33.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.076 165.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.080 165.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.082 132.3
Al (mp-134) <1 1 0> <1 1 0> 0.084 46.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.086 132.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.087 93.5
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.087 327.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
125 94 94 0 0 0
94 125 94 0 0 0
94 94 125 0 0 0
0 0 0 92 0 0
0 0 0 0 92 0
0 0 0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
22.3 -9.5 -9.5 0 0 0
-9.5 22.3 -9.5 0 0 0
-9.5 -9.5 22.3 0 0 0
0 0 0 10.8 0 0
0 0 0 0 10.8 0
0 0 0 0 0 10.8
Shear Modulus GV
62 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
4.85
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn2PdPt (mp-981368) 0.0000 0.008 3
Sr2VW (mp-631384) 0.0000 1.812 3
Sm2InHg (mp-1005693) 0.0000 0.000 3
TiSiRu2 (mp-865681) 0.0000 0.000 3
YbCdPd2 (mp-865744) 0.0000 0.000 3
TiFeCoAs (mp-998974) 0.0000 0.236 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
TiFeCoSb (mp-998973) 0.0000 0.186 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnGaFeCo (mp-999552) 0.0000 0.044 4
K3V (mp-973444) 0.0000 0.883 2
TaW3 (mp-979289) 0.0000 0.000 2
CrFe3 (mp-1018067) 0.0000 0.065 2
ErH3 (mp-1018063) 0.0000 0.077 2
Ti3Ge (mp-998987) 0.0000 0.192 2
Cu (mp-998890) 0.0000 0.037 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.340 1
U (mp-108) 0.0000 0.271 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 Cu_pv Si
Final Energy/Atom
-4.1083 eV
Corrected Energy
-16.3623 eV
Uncorrected energy = -16.4333 eV Composition-based energy adjustment (0.071 eV/atom x 1.0 atoms) = 0.0710 eV Corrected energy = -16.3623 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 15128
Submitted by
User remarks:
  • Lithium copper silicide (1/2/1)

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)