material

LiSc2Tc

ID:

mp-865936

DOI:

10.17188/1311114


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
Non-magnetic
Formation Energy / Atom
-0.124 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
4.52 g/cm3

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

Decomposes To
Stable
Band Gap
0.047 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
C (mp-66) <1 0 0> <1 0 0> 0.000 217.2
CdSe (mp-2691) <1 0 0> <1 0 0> 0.000 347.5
Au (mp-81) <1 0 0> <1 0 0> 0.001 86.9
Al (mp-134) <1 1 0> <1 1 0> 0.001 184.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.001 347.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.002 217.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.004 184.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.008 43.4
Ag (mp-124) <1 0 0> <1 0 0> 0.008 86.9
PbSe (mp-2201) <1 0 0> <1 0 0> 0.009 347.5
C (mp-48) <0 0 1> <1 1 1> 0.009 225.7
NaCl (mp-22862) <1 1 1> <1 1 1> 0.017 225.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.017 184.3
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.017 217.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.021 245.8
SiC (mp-8062) <1 1 0> <1 1 0> 0.023 245.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.023 173.8
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.023 122.9
GaSe (mp-1943) <0 0 1> <1 0 0> 0.029 304.1
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.029 217.2
TePb (mp-19717) <1 1 1> <1 1 1> 0.030 75.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.030 61.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.030 61.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.030 43.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.032 75.2
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.035 347.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.037 75.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.047 347.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.058 347.5
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.060 184.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.062 304.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.062 304.1
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.062 184.3
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.064 75.2
TiO2 (mp-390) <0 0 1> <1 1 0> 0.066 307.2
AlN (mp-661) <1 1 0> <1 1 0> 0.067 245.8
CdTe (mp-406) <1 1 1> <1 1 1> 0.069 75.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.069 61.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.070 43.4
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.075 225.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.075 184.3
BN (mp-984) <0 0 1> <1 1 0> 0.079 245.8
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.081 307.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.082 225.7
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.084 301.0
InSb (mp-20012) <1 1 1> <1 1 1> 0.085 75.2
InSb (mp-20012) <1 1 0> <1 1 0> 0.085 61.4
InSb (mp-20012) <1 0 0> <1 0 0> 0.086 43.4
AlN (mp-661) <0 0 1> <1 1 0> 0.097 307.2
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.099 184.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
130 59 59 0 0 0
59 130 59 0 0 0
59 59 130 0 0 0
0 0 0 31 0 0
0 0 0 0 31 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
10.7 -3.3 -3.3 0 0 0
-3.3 10.7 -3.3 0 0 0
-3.3 -3.3 10.7 0 0 0
0 0 0 31.8 0 0
0 0 0 0 31.8 0
0 0 0 0 0 31.8
Shear Modulus GV
33 GPa
Bulk Modulus KV
82 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
82 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
82 GPa
Elastic Anisotropy
0.02
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Li_sv Sc_sv Tc_pv
Final Energy/Atom
-6.3559 eV
Corrected Energy
-25.4235 eV
-25.4235 eV = -25.4235 eV (uncorrected energy)

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)