material

Al8Mo3
ID:

mp-2733
DOI:

10.17188/1201534

Tags: Aluminium molybdenum (8/3)

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
NM
Formation Energy / Atom
-0.336 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
5.00 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

Electronic Structure

Topological data for ICSD ID 58001 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of 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-48) <1 0 0> <0 0 1> 0.003 134.9
GaN (mp-804) <1 1 1> <0 0 1> 0.038 303.6
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.046 269.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.051 110.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.052 303.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.058 303.6
GaN (mp-804) <1 1 0> <0 1 1> 0.073 292.5
Mg (mp-153) <1 0 1> <0 0 1> 0.090 168.7
Mg (mp-153) <1 1 0> <0 1 1> 0.094 292.5
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.095 184.3
LaF3 (mp-905) <1 0 0> <0 0 1> 0.096 269.9
Ni (mp-23) <1 1 0> <1 0 -1> 0.100 225.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.100 168.7
GaTe (mp-542812) <0 0 1> <1 0 -1> 0.117 225.4
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.131 110.6
Au (mp-81) <1 1 1> <0 0 1> 0.140 303.6
Mg (mp-153) <1 1 1> <1 0 1> 0.148 272.0
TiO2 (mp-2657) <1 1 1> <0 1 1> 0.161 292.5
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.175 101.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.180 258.0
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.187 326.4
GaTe (mp-542812) <1 0 -1> <1 0 -1> 0.190 225.4
BN (mp-984) <1 0 1> <1 0 0> 0.198 258.0
Mg (mp-153) <1 0 0> <1 0 -1> 0.210 135.3
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.210 269.9
CdS (mp-672) <0 0 1> <1 0 1> 0.213 108.8
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.216 303.6
Si (mp-149) <1 0 0> <0 0 1> 0.219 303.6
Ag (mp-124) <1 1 1> <0 0 1> 0.220 303.6
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.220 134.9
TiO2 (mp-390) <1 0 0> <1 1 0> 0.225 295.9
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.225 272.0
LiF (mp-1138) <1 0 0> <0 1 0> 0.229 183.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.230 303.6
ZnO (mp-2133) <1 0 1> <1 0 -1> 0.236 315.6
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.237 258.0
AlN (mp-661) <1 1 0> <1 0 0> 0.240 110.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.245 236.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.265 303.6
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.303 184.3
GaN (mp-804) <1 0 1> <0 0 1> 0.306 168.7
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.315 258.0
Au (mp-81) <1 1 0> <1 0 0> 0.332 73.7
InAs (mp-20305) <1 0 0> <1 0 -1> 0.339 225.4
Cu (mp-30) <1 1 0> <1 0 0> 0.341 36.9
Ag (mp-124) <1 1 0> <1 0 0> 0.342 73.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.345 303.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.348 212.9
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.357 212.9
Ni (mp-23) <1 1 1> <1 0 0> 0.357 258.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
255 104 56 0 12 0
104 251 81 0 18 0
56 81 289 0 -9 0
0 0 0 121 0 19
12 18 -9 0 109 0
0 0 0 19 0 119
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.8 -0.4 0 -0.2 0
-1.8 5.2 -1.1 0 -0.8 0
-0.4 -1.1 3.9 0 0.6 0
0 0 0 8.4 0 -1.3
-0.2 -0.8 0.6 0 9.4 0
0 0 0 -1.3 0 8.6
Shear Modulus GV
107 GPa
Bulk Modulus KV
142 GPa
Shear Modulus GR
101 GPa
Bulk Modulus KR
141 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
141 GPa
Elastic Anisotropy
0.27
Poisson's Ratio
0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Al3Mo (mp-571247) 0.4658 0.008 2
MgSi (mp-1073733) 0.4590 0.266 2
LaMg (mp-1094166) 0.4982 0.129 2
ZrSn (mp-1094269) 0.5003 0.264 2
MgZn (mp-1094445) 0.4987 0.076 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
-6.0177 eV
Corrected Energy
-66.1948 eV
-66.1948 eV = -66.1948 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 58001
  • 58002
Submitted by
User remarks:
  • Aluminium molybdenum (8/3)

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)