material

Al12Mo
ID:

mp-550
DOI:

10.17188/1267400

Tags: Aluminium molybdenum (12/1) Molybdenum aluminium (1/12)

Material Details

Final Magnetic Moment
0.005 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.119 eV

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

Energy Above Hull / Atom
0.009 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
3.20 g/cm3

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

Decomposes To
Al22Mo5 + Al
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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 58003 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
C (mp-66) <1 1 0> <1 1 0> 0.000 162.7
C (mp-66) <1 0 0> <1 0 0> 0.000 115.0
SiC (mp-8062) <1 1 1> <1 1 1> 0.000 99.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.000 81.3
TePb (mp-19717) <1 1 1> <1 1 1> 0.000 298.9
TePb (mp-19717) <1 1 0> <1 1 0> 0.000 244.0
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 99.6
SiC (mp-11714) <0 0 1> <1 1 1> 0.001 99.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.003 162.7
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.004 287.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.004 287.6
InAs (mp-20305) <1 1 0> <1 1 0> 0.007 162.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.009 287.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.018 298.9
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.019 298.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.019 298.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.021 230.1
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.025 287.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.026 162.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.033 57.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.034 115.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.044 162.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.048 99.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.073 162.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.077 162.7
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.078 115.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.081 230.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.087 244.0
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.096 287.6
InP (mp-20351) <1 0 0> <1 0 0> 0.097 287.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.108 244.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.111 287.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.113 162.7
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.115 298.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.119 287.6
Cu (mp-30) <1 1 1> <1 1 1> 0.124 298.9
Au (mp-81) <1 0 0> <1 0 0> 0.164 230.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.167 287.6
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.172 244.0
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.193 99.6
CdTe (mp-406) <1 1 1> <1 1 1> 0.202 298.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.203 244.0
BN (mp-984) <1 0 0> <1 0 0> 0.216 57.5
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.217 287.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.231 172.5
InSb (mp-20012) <1 1 1> <1 1 1> 0.231 298.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.231 244.0
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.233 81.3
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.240 287.6
Al (mp-134) <1 0 0> <1 0 0> 0.257 287.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
169 53 53 0 0 0
53 169 53 0 0 0
53 53 169 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 56
Compliance Tensor Sij (10-12Pa-1)
6.9 -1.7 -1.7 0 0 0
-1.7 6.9 -1.7 0 0 0
-1.7 -1.7 6.9 0 0 0
0 0 0 17.8 0 0
0 0 0 0 17.8 0
0 0 0 0 0 17.8
Shear Modulus GV
57 GPa
Bulk Modulus KV
91 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
91 GPa
Shear Modulus GVRH
57 GPa
Bulk Modulus KVRH
91 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.24

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Al12Tc (mp-16719) 0.0183 0.000 2
Al12Re (mp-1648) 0.0238 0.000 2
Al12W (mp-11227) 0.0082 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Al Mo_pv
Final Energy/Atom
-4.4111 eV
Corrected Energy
-57.3449 eV
-57.3449 eV = -57.3449 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 608577
  • 608582
  • 58003
Submitted by
User remarks:
  • Aluminium molybdenum (12/1)

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)