material

Al5Mo

ID:

mp-571053

DOI:

10.17188/1276065


Tags: Aluminium molybdenum (5/1)

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
Non-magnetic
Formation Energy / Atom
-0.239 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
4.12 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
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

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]
Ni (mp-23) <1 1 1> <0 0 1> 0.002 21.3
Ni (mp-23) <1 0 0> <0 0 1> 0.004 234.1
Al (mp-134) <1 1 1> <0 0 1> 0.011 85.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.026 255.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.030 255.4
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.035 319.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.039 191.5
Mg (mp-153) <1 1 1> <0 0 1> 0.042 212.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.042 85.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.043 340.5
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.046 276.7
C (mp-48) <0 0 1> <0 0 1> 0.052 21.3
BN (mp-984) <0 0 1> <0 0 1> 0.053 149.0
Al (mp-134) <1 0 0> <0 0 1> 0.065 340.5
GaN (mp-804) <1 1 1> <0 0 1> 0.078 212.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.082 276.7
C (mp-48) <1 0 0> <0 0 1> 0.096 191.5
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.103 340.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.114 85.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.116 85.1
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.125 276.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.133 340.5
Cu (mp-30) <1 0 0> <0 0 1> 0.143 234.1
PbS (mp-21276) <1 1 0> <0 0 1> 0.163 255.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.163 260.0
AlN (mp-661) <1 0 0> <0 0 1> 0.165 170.2
AlN (mp-661) <1 1 0> <0 0 1> 0.166 297.9
Mg (mp-153) <0 0 1> <0 0 1> 0.168 276.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.189 276.7
Cu (mp-30) <1 1 1> <0 0 1> 0.191 276.7
GaN (mp-804) <0 0 1> <0 0 1> 0.198 63.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.201 85.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.201 255.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.227 276.7
Au (mp-81) <1 1 1> <0 0 1> 0.242 276.7
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.260 340.5
MgO (mp-1265) <1 1 1> <0 0 1> 0.274 276.7
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.284 297.9
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.295 361.8
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.297 297.9
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.307 276.7
PbS (mp-21276) <1 1 1> <0 0 1> 0.313 63.8
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.328 170.2
Al (mp-134) <1 1 0> <0 0 1> 0.335 340.5
InP (mp-20351) <1 1 0> <0 0 1> 0.344 255.4
TiO2 (mp-390) <1 0 1> <0 0 1> 0.363 319.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.371 276.7
CdS (mp-672) <1 0 0> <0 0 1> 0.381 234.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.386 276.7
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.390 234.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
209 51 72 2 0 0
51 209 72 -2 0 0
72 72 272 -0 0 0
2 -2 -0 93 0 0
0 0 0 0 93 2
0 0 0 0 2 79
Compliance Tensor Sij (10-12Pa-1)
5.4 -0.9 -1.2 -0.1 0 0
-0.9 5.4 -1.2 0.1 0 0
-1.2 -1.2 4.3 0 0 0
-0.1 0.1 0 10.7 0 0
0 0 0 0 10.7 -0.2
0 0 0 0 -0.2 12.7
Shear Modulus GV
86 GPa
Bulk Modulus KV
120 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
117 GPa
Shear Modulus GVRH
86 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Al Mo_pv
Final Energy/Atom
-5.1732 eV
Corrected Energy
-62.0785 eV
-62.0785 eV = -62.0785 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 105520

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)