material

Al12Tc

ID:

mp-16719

DOI:

10.17188/1192116


Tags: Aluminum technetium (12/1) Technetium aluminide (1/12)

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
-0.168 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
3.28 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
Crystal System
cubic

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]
InP (mp-20351) <1 0 0> <1 0 0> 0.000 283.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.000 283.7
Cu (mp-30) <1 1 1> <1 1 1> 0.001 294.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.002 113.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.002 160.5
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.003 227.0
Au (mp-81) <1 0 0> <1 0 0> 0.007 227.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.012 98.3
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.038 294.8
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.038 294.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.039 294.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.044 283.7
Ag (mp-124) <1 0 0> <1 0 0> 0.044 227.0
InAs (mp-20305) <1 1 0> <1 1 0> 0.063 160.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.066 113.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.069 240.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.070 283.7
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.074 227.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.077 160.5
CdS (mp-672) <0 0 1> <1 1 1> 0.095 294.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.106 240.7
TePb (mp-19717) <1 1 1> <1 1 1> 0.106 294.8
C (mp-66) <1 0 0> <1 0 0> 0.110 113.5
C (mp-66) <1 1 0> <1 1 0> 0.110 160.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.122 80.2
SiC (mp-8062) <1 1 1> <1 1 1> 0.122 98.3
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.129 240.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.138 56.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.160 283.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.162 283.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.168 283.7
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.183 80.2
C (mp-48) <0 0 1> <1 0 0> 0.222 227.0
Mg (mp-153) <1 0 0> <1 0 0> 0.243 170.2
Mg (mp-153) <1 1 0> <1 1 1> 0.243 294.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.245 160.5
GaN (mp-804) <1 0 0> <1 0 0> 0.249 170.2
CdSe (mp-2691) <1 1 0> <1 1 0> 0.255 160.5
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.275 283.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.277 56.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.290 283.7
GaSb (mp-1156) <1 1 0> <1 1 0> 0.309 160.5
Al (mp-134) <1 0 0> <1 0 0> 0.309 283.7
LaF3 (mp-905) <1 1 0> <1 0 0> 0.346 283.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.357 227.0
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.376 160.5
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.379 98.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.384 160.5
TiO2 (mp-390) <1 0 1> <1 1 0> 0.392 80.2
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.435 240.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
193 46 46 -0 -0 0
46 193 46 0 -0 0
46 46 193 0 -0 0
-0 0 0 74 0 -0
-0 -0 -0 0 74 -0
0 0 0 -0 -0 74
Compliance Tensor Sij (10-12Pa-1)
5.7 -1.1 -1.1 0 0 0
-1.1 5.7 -1.1 0 0 0
-1.1 -1.1 5.7 0 0 0
0 0 0 13.5 0 0
0 0 0 0 13.5 0
0 0 0 0 0 13.5
Shear Modulus GV
74 GPa
Bulk Modulus KV
95 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
95 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
95 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
17
U Values
--
Pseudopotentials
VASP PAW: Al Tc_pv
Final Energy/Atom
-4.4250 eV
Corrected Energy
-57.5251 eV
-57.5251 eV = -57.5251 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58178
  • 609479

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)