material

Al3Tc

ID:

mp-867347

DOI:

10.17188/1312013


Material Details

Final Magnetic Moment
0.657 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-0.306 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
5.01 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
YAlO3 (mp-3792) <0 1 0> <0 0 1> -1.454 117.5
C (mp-48) <1 1 0> <0 0 1> -1.005 235.1
CaF2 (mp-2741) <1 1 1> <0 0 1> -0.848 264.5
CdWO4 (mp-19387) <0 1 0> <0 0 1> -0.841 132.2
GaP (mp-2490) <1 1 1> <0 0 1> -0.817 264.5
SrTiO3 (mp-4651) <1 1 1> <0 0 1> -0.740 205.7
SiC (mp-11714) <1 0 0> <0 0 1> -0.721 249.8
LiGaO2 (mp-5854) <1 1 0> <0 0 1> -0.586 146.9
Si (mp-149) <1 1 1> <0 0 1> -0.513 264.5
CeO2 (mp-20194) <1 1 1> <0 0 1> -0.498 264.5
LiAlO2 (mp-3427) <1 0 0> <0 0 1> -0.488 293.9
AlN (mp-661) <1 1 0> <0 0 1> -0.459 191.0
GaTe (mp-542812) <1 0 1> <0 0 1> -0.456 293.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> -0.377 220.4
TiO2 (mp-390) <1 0 1> <0 0 1> -0.311 117.5
C (mp-48) <0 0 1> <0 0 1> -0.274 132.2
BN (mp-984) <1 1 1> <0 0 1> -0.258 235.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> -0.248 88.2
TiO2 (mp-390) <1 0 0> <0 0 1> -0.230 73.5
Ga2O3 (mp-886) <1 0 1> <0 0 1> -0.225 235.1
SiC (mp-7631) <1 0 0> <0 0 1> -0.208 235.1
BN (mp-984) <1 0 0> <0 0 1> -0.182 58.8
Ga2O3 (mp-886) <1 0 -1> <0 0 1> -0.174 308.5
Te2W (mp-22693) <1 0 0> <0 0 1> -0.118 293.9
LiNbO3 (mp-3731) <0 0 1> <1 0 1> -0.104 239.9
TeO2 (mp-2125) <0 1 1> <1 0 1> -0.098 308.4
BN (mp-984) <1 1 0> <0 0 1> -0.078 235.1
LiTaO3 (mp-3666) <0 0 1> <1 0 1> -0.072 239.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> -0.070 293.9
TiO2 (mp-2657) <1 1 1> <1 0 1> -0.063 171.4
TeO2 (mp-2125) <1 1 0> <0 0 1> -0.046 293.9
YVO4 (mp-19133) <1 1 0> <0 0 1> -0.014 323.2
TeO2 (mp-2125) <0 1 0> <1 0 0> -0.007 278.7
Au (mp-81) <1 1 1> <1 0 1> -0.005 239.9
Al2O3 (mp-1143) <1 0 0> <0 0 1> -0.001 249.8
Ag (mp-124) <1 1 1> <1 0 1> 0.001 239.9
Cu (mp-30) <1 0 0> <0 0 1> 0.002 117.5
Al (mp-134) <1 1 0> <1 0 0> 0.008 92.9
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.010 220.4
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.011 92.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.013 92.9
AlN (mp-661) <0 0 1> <0 0 1> 0.013 161.6
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.014 309.6
Te2Mo (mp-602) <1 0 0> <1 0 1> 0.020 274.2
ZnSe (mp-1190) <1 1 0> <1 0 0> 0.023 92.9
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.025 131.4
Ni (mp-23) <1 1 1> <1 0 1> 0.027 274.2
TePb (mp-19717) <1 1 0> <1 0 1> 0.033 308.4
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.033 340.6
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.034 92.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
45 296 102 0 -0 0
296 45 102 0 -0 0
102 102 216 0 -0 0
0 0 0 92 0 -0
-0 -0 -0 0 92 0
0 0 0 -0 0 109
Compliance Tensor Sij (10-12Pa-1)
0.1 4 -1.9 0 0 0
4 0.1 -1.9 0 0 0
-1.9 -1.9 6.4 0 0 0
0 0 0 10.9 0 0
0 0 0 0 10.9 0
0 0 0 0 0 9.2
Shear Modulus GV
46 GPa
Bulk Modulus KV
145 GPa
Shear Modulus GR
127 GPa
Bulk Modulus KR
144 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
145 GPa
Elastic Anisotropy
-3.20
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Al Tc_pv
Final Energy/Atom
-5.7069 eV
Corrected Energy
-22.8275 eV
-22.8275 eV = -22.8275 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)