material

Li2CuSb

ID:

mp-15988

DOI:

10.17188/1191500


Tags: Lithium copper antimonide (2/1/1) Copper(I) dilithium antimonide

Material Details

Final Magnetic Moment
0.002 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
-0.425 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
5.21 g/cm3

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

Decomposes To
Stable
Band Gap
0.527 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 53300 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.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
Te2W (mp-22693) <1 0 1> <1 0 0> 0.000 200.6
GaN (mp-804) <0 0 1> <1 1 1> 0.000 277.9
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.001 80.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.002 320.9
Ni (mp-23) <1 0 0> <1 0 0> 0.003 160.5
Ni (mp-23) <1 1 1> <1 1 1> 0.003 277.9
InP (mp-20351) <1 0 0> <1 0 0> 0.007 320.9
Mg (mp-153) <0 0 1> <1 0 0> 0.008 280.8
Si (mp-149) <1 1 0> <1 1 0> 0.012 170.2
Si (mp-149) <1 1 1> <1 1 1> 0.013 208.4
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.014 170.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.015 280.8
WS2 (mp-224) <0 0 1> <1 0 0> 0.015 280.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.015 208.4
Ag (mp-124) <1 1 1> <1 1 1> 0.017 208.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.020 170.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.021 170.2
GaP (mp-2490) <1 1 1> <1 1 1> 0.022 208.4
NaCl (mp-22862) <1 0 0> <1 0 0> 0.026 160.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.032 320.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.033 320.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.037 200.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.044 170.2
C (mp-48) <1 0 1> <1 1 0> 0.044 340.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.046 80.2
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.046 208.4
AlN (mp-661) <0 0 1> <1 1 0> 0.050 170.2
Au (mp-81) <1 1 1> <1 1 1> 0.052 208.4
Te2Mo (mp-602) <1 0 1> <1 1 1> 0.055 277.9
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.056 277.9
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.058 320.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.060 69.5
LaF3 (mp-905) <0 0 1> <1 1 0> 0.060 226.9
BN (mp-984) <0 0 1> <1 1 0> 0.061 283.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.061 69.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.065 320.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.073 340.4
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.073 40.1
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.074 69.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.074 320.9
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.075 226.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.076 160.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.079 226.9
Al (mp-134) <1 0 0> <1 0 0> 0.080 80.2
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.083 160.5
AlN (mp-661) <1 0 0> <1 0 0> 0.084 280.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.086 320.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.087 56.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.090 226.9
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.091 69.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
74 43 43 0 0 0
43 74 43 0 0 0
43 43 74 0 0 0
0 0 0 58 0 0
0 0 0 0 58 0
0 0 0 0 0 58
Compliance Tensor Sij (10-12Pa-1)
23.7 -8.7 -8.7 0 0 0
-8.7 23.7 -8.7 0 0 0
-8.7 -8.7 23.7 0 0 0
0 0 0 17.2 0 0
0 0 0 0 17.2 0
0 0 0 0 0 17.2
Shear Modulus GV
41 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
2.44
Poisson's Ratio
0.24

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.56827 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.56827 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.56827
Piezoelectric Modulus ‖eijmax
0.56827 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
18.38 0.00 0.00
0.00 18.38 0.00
0.00 0.00 18.38
Dielectric Tensor εij (total)
26.47 0.00 0.00
0.00 26.47 0.00
0.00 0.00 26.47
Polycrystalline dielectric constant εpoly
(electronic contribution)
18.38
Polycrystalline dielectric constant εpoly
(total)
26.47
Refractive Index n
4.29
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnAlRh2 (mp-10894) 0.0000 0.000 3
Mn2AlV (mp-10895) 0.0000 0.000 3
LuNi2Sn (mp-11492) 0.0000 0.018 3
ScInCu2 (mp-21067) 0.0000 0.000 3
MnCo2Si (mp-4492) 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
NaIn (mp-20628) 0.0000 0.000 2
AlCu3 (mp-12777) 0.0000 0.025 2
LiZn (mp-1934) 0.0000 0.000 2
LaF3 (mp-13181) 0.0000 0.181 2
CeCd3 (mp-2863) 0.0000 0.000 2
Mg (mp-110) 0.0000 0.022 1
He (mp-23158) 0.0000 0.000 1
Fe (mp-13) 0.0000 0.000 1
Nb (mp-75) 0.0000 0.000 1
Pu (mp-107) 0.0000 0.546 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 Sb
Final Energy/Atom
-3.4363 eV
Corrected Energy
-13.9372 eV
Uncorrected energy = -13.7452 eV Composition-based energy adjustment (-0.192 eV/atom x 1.0 atoms) = -0.1920 eV Corrected energy = -13.9372 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53300
  • 181259
Submitted by
User remarks:
  • Copper(I) dilithium antimonide

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)