material

Al5Mo

ID:

mp-568607

DOI:

10.17188/1274543


Tags: Aluminium molybdenum (5/1) - HT

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
-0.238 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.002 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
4.12 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Al5Mo
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
P6322 [182]
Hall
P 6c 2c
Point Group
622
Crystal System
hexagonal

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]
GaP (mp-2490) <1 0 0> <1 0 1> 0.003 242.1
GaN (mp-804) <0 0 1> <0 0 1> 0.004 62.9
Cu (mp-30) <1 1 1> <1 1 0> 0.005 226.8
Au (mp-81) <1 1 1> <0 0 1> 0.012 272.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.012 272.4
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.021 242.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.027 83.8
C (mp-48) <0 0 1> <0 0 1> 0.030 21.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.033 62.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.039 83.8
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.046 226.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.053 335.2
Ag (mp-124) <1 1 1> <0 0 1> 0.060 272.4
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.062 302.5
Al (mp-134) <1 1 1> <0 0 1> 0.093 83.8
Si (mp-149) <1 0 0> <1 0 1> 0.105 242.1
Mg (mp-153) <1 1 1> <0 0 1> 0.110 209.5
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.113 242.1
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.119 174.6
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.128 335.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.132 272.4
BN (mp-984) <1 1 1> <1 1 1> 0.134 235.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.139 146.7
C (mp-48) <1 1 1> <0 0 1> 0.140 272.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.142 261.9
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.152 230.5
InP (mp-20351) <1 1 0> <1 1 0> 0.156 151.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.184 272.4
CdSe (mp-2691) <1 1 0> <1 0 0> 0.198 218.3
GaSb (mp-1156) <1 1 0> <1 0 0> 0.199 218.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.201 314.3
PbSe (mp-2201) <1 1 0> <1 0 0> 0.209 218.3
Ni (mp-23) <1 1 1> <0 0 1> 0.213 21.0
Mg (mp-153) <1 0 0> <1 0 1> 0.220 339.0
TiO2 (mp-390) <1 1 0> <1 0 0> 0.230 261.9
WS2 (mp-224) <0 0 1> <0 0 1> 0.230 62.9
C (mp-48) <1 0 1> <1 0 1> 0.230 242.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.231 62.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.232 272.4
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.233 314.3
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.250 302.5
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.258 230.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.267 151.2
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.270 305.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.272 335.2
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.316 339.0
AlN (mp-661) <1 1 1> <0 0 1> 0.332 314.3
AlN (mp-661) <1 0 1> <0 0 1> 0.346 272.4
InP (mp-20351) <1 1 1> <0 0 1> 0.347 62.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.349 251.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
232 59 58 0 0 0
59 232 58 0 0 0
58 58 272 0 0 0
0 0 0 100 0 0
0 0 0 0 100 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
4.8 -1 -0.8 0 0 0
-1 4.8 -0.8 0 0 0
-0.8 -0.8 4 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 11.6
Shear Modulus GV
95 GPa
Bulk Modulus KV
121 GPa
Shear Modulus GR
94 GPa
Bulk Modulus KR
120 GPa
Shear Modulus GVRH
94 GPa
Bulk Modulus KVRH
121 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Al Mo_pv
Final Energy/Atom
-5.1717 eV
Corrected Energy
-62.0601 eV
-62.0601 eV = -62.0601 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105521

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)