material

Al3Mo

ID:

mp-571247

DOI:

10.17188/1276161


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
-0.316 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
4.81 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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> 0.007 212.4
Cu (mp-30) <1 0 0> <1 0 0> 0.029 91.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.042 288.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.049 212.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.049 212.4
Mg (mp-153) <1 0 0> <1 0 1> 0.056 216.3
AlN (mp-661) <0 0 1> <1 0 0> 0.071 273.0
BN (mp-984) <1 0 0> <1 1 1> 0.084 153.4
Mg (mp-153) <0 0 1> <1 0 0> 0.086 212.4
ZnO (mp-2133) <1 0 0> <1 1 0> 0.089 138.7
Te2W (mp-22693) <0 0 1> <1 0 0> 0.095 242.7
CdS (mp-672) <0 0 1> <1 0 1> 0.118 288.4
TiO2 (mp-390) <1 1 1> <1 0 1> 0.122 216.3
InP (mp-20351) <1 1 0> <1 0 0> 0.125 151.7
PbS (mp-21276) <1 1 0> <1 0 0> 0.134 151.7
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.143 212.4
GaSe (mp-1943) <0 0 1> <1 0 0> 0.146 242.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.158 242.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.159 242.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.167 212.4
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.173 333.7
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.190 212.4
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.204 216.3
InAs (mp-20305) <1 1 0> <1 0 1> 0.205 216.3
GaTe (mp-542812) <1 0 0> <1 0 0> 0.207 91.0
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.208 212.4
KTaO3 (mp-3614) <1 0 0> <1 0 -1> 0.208 243.4
C (mp-66) <1 1 0> <1 0 1> 0.208 72.1
SiC (mp-8062) <1 1 0> <1 0 1> 0.212 216.3
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.212 212.4
Au (mp-81) <1 0 0> <1 0 0> 0.217 212.4
LiF (mp-1138) <1 1 0> <1 0 0> 0.220 212.4
MgO (mp-1265) <1 1 0> <1 0 0> 0.226 151.7
C (mp-66) <1 0 0> <1 0 0> 0.228 91.0
Al (mp-134) <1 0 0> <1 0 -1> 0.229 243.4
GaN (mp-804) <1 0 0> <0 1 0> 0.231 135.4
WSe2 (mp-1821) <1 0 0> <1 0 -1> 0.236 304.3
PbS (mp-21276) <1 0 0> <1 0 0> 0.256 212.4
SiC (mp-11714) <1 1 0> <1 0 1> 0.259 216.3
ZnO (mp-2133) <0 0 1> <1 0 1> 0.261 288.4
AlN (mp-661) <1 1 1> <1 0 0> 0.261 364.0
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.268 273.0
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.275 212.4
CdSe (mp-2691) <1 1 0> <1 0 1> 0.276 216.3
Cu (mp-30) <1 1 0> <1 0 0> 0.286 91.0
GaTe (mp-542812) <0 0 1> <1 0 0> 0.292 151.7
WS2 (mp-224) <1 1 0> <0 0 1> 0.297 237.7
AlN (mp-661) <1 0 0> <1 0 0> 0.306 303.4
GaSb (mp-1156) <1 1 0> <1 0 1> 0.311 216.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.324 297.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
280 97 37 0 -13 0
97 233 83 0 -5 0
37 83 277 0 -8 0
0 0 0 119 0 -13
-13 -5 -8 0 80 0
0 0 0 -13 0 111
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.7 0 0 0.6 0
-1.7 5.5 -1.4 0 -0.1 0
0 -1.4 4 0 0.3 0
0 0 0 8.5 0 1
0.6 -0.1 0.3 0 12.6 0
0 0 0 1 0 9.2
Shear Modulus GV
100 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
95 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
97 GPa
Bulk Modulus KVRH
136 GPa
Elastic Anisotropy
0.30
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
512
U Values
--
Pseudopotentials
VASP PAW: Al Mo_pv
Final Energy/Atom
-5.8425 eV
Corrected Energy
-93.4801 eV
-93.4801 eV = -93.4801 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)