material

TaAl3

ID:

mp-869

DOI:

10.17188/1312587


Tags: Tantalum aluminium (1/3) Aluminium tantalum (3/1) Tantalum aluminide (1/3) Aluminum tantalum (3/1)

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
-0.317 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
6.81 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]
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.005 268.1
SiC (mp-7631) <1 0 1> <0 0 1> 0.006 238.3
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.011 29.8
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.013 134.0
Si (mp-149) <1 0 0> <0 0 1> 0.014 29.8
ZnO (mp-2133) <1 0 1> <1 0 1> 0.015 217.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.016 312.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.020 134.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.030 193.6
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.030 283.0
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.031 223.4
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.032 283.0
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.036 140.3
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.037 268.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.048 93.6
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.066 312.8
Ge (mp-32) <1 0 0> <0 0 1> 0.069 134.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.087 119.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.103 297.9
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.107 264.6
CdS (mp-672) <1 0 1> <1 0 1> 0.109 290.2
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.110 223.4
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.116 253.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.117 140.3
Cu (mp-30) <1 0 0> <0 0 1> 0.126 119.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.131 93.6
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.142 297.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.153 134.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.165 231.5
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.177 283.0
Te2W (mp-22693) <1 0 0> <1 0 1> 0.179 290.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.179 253.2
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.186 253.2
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.190 264.6
Al (mp-134) <1 1 0> <0 0 1> 0.191 253.2
TiO2 (mp-390) <1 0 0> <0 0 1> 0.202 74.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.209 132.3
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.217 178.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.221 134.0
Ni (mp-23) <1 1 0> <1 0 0> 0.221 264.6
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.234 208.5
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.235 233.9
BN (mp-984) <1 1 1> <0 0 1> 0.236 238.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.237 238.3
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.238 297.9
Si (mp-149) <1 1 0> <0 0 1> 0.245 208.5
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.248 148.9
WS2 (mp-224) <1 1 0> <1 1 0> 0.250 233.9
Te2W (mp-22693) <0 0 1> <1 1 1> 0.251 196.4
AlN (mp-661) <0 0 1> <0 0 1> 0.252 163.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
248 98 56 0 0 0
98 248 56 -0 0 0
56 56 278 -0 0 0
0 -0 -0 103 0 0
0 0 0 0 103 0
0 0 0 0 0 133
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.8 -0.6 0 0 0
-1.8 4.9 -0.6 0 0 0
-0.6 -0.6 3.8 0 0 0
0 0 0 9.7 0 0
0 0 0 0 9.7 0
0 0 0 0 0 7.5
Shear Modulus GV
105 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
0.18
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: Al Ta_pv
Final Energy/Atom
-6.0917 eV
Corrected Energy
-24.3667 eV
-24.3667 eV = -24.3667 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 609440
  • 281665
  • 151394
  • 609431
  • 107889
  • 609428
  • 58169
  • 609433
  • 609436

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)