material

Al6Tc

ID:

mp-16718

DOI:

10.17188/1192115


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
Unknown
Formation Energy / Atom
-0.269 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
3.79 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
GaSe (mp-1943) <0 0 1> <0 0 1> 0.001 50.4
PbSe (mp-2201) <1 1 1> <0 0 1> 0.002 201.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.003 201.8
BN (mp-984) <0 0 1> <0 0 1> 0.005 201.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.006 275.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.011 201.8
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.020 256.1
CdSe (mp-2691) <1 1 1> <0 0 1> 0.024 201.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.034 252.2
Cu (mp-30) <1 1 0> <1 0 0> 0.036 275.5
AlN (mp-661) <1 1 0> <1 1 0> 0.037 273.2
GaSe (mp-1943) <1 1 1> <0 1 1> 0.054 234.2
Cu (mp-30) <1 0 0> <1 0 0> 0.055 275.5
AlN (mp-661) <1 0 1> <0 0 1> 0.056 302.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.060 151.3
SiC (mp-11714) <1 1 0> <1 1 0> 0.079 273.2
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.081 297.9
ZnO (mp-2133) <1 1 1> <1 0 1> 0.083 256.1
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.084 59.6
LiF (mp-1138) <1 1 0> <0 1 1> 0.104 234.2
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.104 238.3
CdS (mp-672) <0 0 1> <0 0 1> 0.109 201.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.126 151.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.128 151.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.151 201.8
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.153 275.5
InAs (mp-20305) <1 1 1> <0 0 1> 0.173 201.8
C (mp-66) <1 1 0> <1 0 0> 0.174 275.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.175 68.9
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.181 206.6
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.183 256.1
Si (mp-149) <1 1 1> <1 0 0> 0.184 206.6
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.187 59.6
Al (mp-134) <1 1 0> <0 1 1> 0.188 234.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.191 201.8
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.210 256.1
C (mp-66) <1 0 0> <1 0 1> 0.210 256.1
C (mp-48) <0 0 1> <0 1 0> 0.212 238.3
BN (mp-984) <1 1 0> <0 0 1> 0.216 100.9
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.220 234.2
AlN (mp-661) <1 0 0> <1 0 1> 0.227 170.7
GaSe (mp-1943) <1 1 0> <0 1 0> 0.228 119.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.239 273.2
Mg (mp-153) <0 0 1> <0 1 0> 0.245 297.9
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.246 100.9
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.258 256.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.260 206.6
Al (mp-134) <1 1 1> <0 0 1> 0.265 201.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.265 201.8
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.270 312.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
241 57 43 0 0 0
57 184 66 0 0 0
43 66 212 0 0 0
0 0 0 63 0 0
0 0 0 0 72 0
0 0 0 0 0 52
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.2 -0.5 0 0 0
-1.2 6.5 -1.8 0 0 0
-0.5 -1.8 5.4 0 0 0
0 0 0 15.8 0 0
0 0 0 0 13.8 0
0 0 0 0 0 19.4
Shear Modulus GV
69 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
68 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Al Tc_pv
Final Energy/Atom
-4.9617 eV
Corrected Energy
-69.4632 eV
-69.4632 eV = -69.4632 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)