material

Al4Mo

ID:

mp-30180

DOI:

10.17188/1204597


Tags: Aluminium molybdenum (4/1)

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
-0.249 eV

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

Energy Above Hull / Atom
0.021 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
4.18 g/cm3

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

Decomposes To
Al3Mo + 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
Cm [8]
Hall
C 2y
Point Group
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]
Cu (mp-30) <1 0 0> <0 1 0> 0.039 326.7
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.040 326.7
TiO2 (mp-390) <0 0 1> <0 1 0> 0.041 217.8
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.047 299.5
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.053 280.4
Ag (mp-124) <1 1 0> <0 1 0> 0.062 245.0
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.072 245.0
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.076 136.1
Au (mp-81) <1 1 0> <0 1 0> 0.077 245.0
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.082 245.0
GaN (mp-804) <1 0 0> <1 0 0> 0.090 186.9
CsI (mp-614603) <1 0 0> <0 1 0> 0.093 245.0
C (mp-66) <1 1 0> <1 1 0> 0.099 292.0
ZrO2 (mp-2858) <0 1 1> <0 1 0> 0.103 272.2
GaP (mp-2490) <1 0 0> <0 1 0> 0.112 245.0
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.115 217.8
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.117 194.7
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.119 326.7
GaAs (mp-2534) <1 1 0> <0 1 0> 0.122 326.7
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.123 326.7
BaTiO3 (mp-5986) <1 1 0> <0 1 0> 0.129 353.9
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.134 190.6
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.148 245.0
Ni (mp-23) <1 1 0> <0 1 0> 0.149 326.7
Ge (mp-32) <1 1 0> <0 1 0> 0.151 326.7
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.151 217.8
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.163 217.8
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.165 93.5
C (mp-48) <1 0 0> <0 1 0> 0.169 136.1
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.169 93.5
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.182 299.5
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.183 136.1
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.185 190.6
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.188 190.6
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.201 326.7
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.209 292.0
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.218 136.1
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.228 190.6
Ga2O3 (mp-886) <1 0 1> <0 1 0> 0.229 326.7
Ge (mp-32) <1 0 0> <0 1 0> 0.234 299.5
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.235 163.3
KCl (mp-23193) <1 1 1> <1 0 0> 0.237 280.4
LiF (mp-1138) <1 0 0> <0 1 0> 0.240 299.5
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.243 245.0
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.246 93.5
Ni (mp-23) <1 0 0> <0 1 0> 0.249 108.9
GaAs (mp-2534) <1 0 0> <0 1 0> 0.255 299.5
BN (mp-984) <1 0 0> <0 1 0> 0.261 136.1
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.262 280.4
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.266 245.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
250 59 42 0 6 0
59 215 59 0 1 0
42 59 221 0 15 0
0 0 0 65 0 -9
6 1 15 0 69 0
0 0 0 -9 0 68
Compliance Tensor Sij (10-12Pa-1)
4.3 -1.1 -0.5 0 -0.2 0
-1.1 5.3 -1.2 0 0.2 0
-0.5 -1.2 5 0 -1 0
0 0 0 15.8 0 2.2
-0.2 0.2 -1 0 14.7 0
0 0 0 2.2 0 15
Shear Modulus GV
75 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
73 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
111 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
108
U Values
--
Pseudopotentials
VASP PAW: Al Mo_pv
Final Energy/Atom
-5.4203 eV
Corrected Energy
-81.3050 eV
-81.3050 eV = -81.3050 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 58000

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)