material

AlMo3
ID:

mp-259
DOI:

10.17188/1201072

Tags: Aluminium molybdenum (1/3)

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
-0.244 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
8.47 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
Pm3n [223]
Hall
-P 4n 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 57999 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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]
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 198.3
GaAs (mp-2534) <1 1 1> <1 1 1> 0.000 171.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 140.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.000 124.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.007 171.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.007 140.2
CsI (mp-614603) <1 0 0> <1 0 0> 0.015 124.0
Ge (mp-32) <1 1 1> <1 1 1> 0.028 171.8
Ge (mp-32) <1 1 0> <1 1 0> 0.028 140.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.030 198.3
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.040 124.0
TePb (mp-19717) <1 1 1> <1 1 1> 0.048 300.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.050 223.1
Ni (mp-23) <1 1 0> <1 1 0> 0.065 35.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.067 280.5
Ni (mp-23) <1 0 0> <1 0 0> 0.069 24.8
Ag (mp-124) <1 0 0> <1 0 0> 0.099 223.1
GaN (mp-804) <0 0 1> <1 1 1> 0.100 171.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.101 70.1
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.109 280.5
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.110 280.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.124 280.5
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.124 105.2
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.131 173.5
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.161 300.6
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.167 322.3
BN (mp-984) <0 0 1> <1 0 0> 0.169 173.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.184 272.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.192 223.1
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.196 280.5
C (mp-48) <1 0 0> <1 0 0> 0.208 272.7
CdTe (mp-406) <1 1 1> <1 1 1> 0.208 300.6
Al (mp-134) <1 1 0> <1 1 0> 0.213 70.1
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.222 280.5
AlN (mp-661) <1 0 0> <1 0 0> 0.231 124.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.232 171.8
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.242 124.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.244 315.5
Te2W (mp-22693) <0 1 0> <1 1 1> 0.247 214.7
InSb (mp-20012) <1 1 1> <1 1 1> 0.251 300.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.252 171.8
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.254 214.7
Au (mp-81) <1 0 0> <1 0 0> 0.254 223.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.261 223.1
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.262 245.4
ZnO (mp-2133) <0 0 1> <1 1 0> 0.289 140.2
C (mp-48) <0 0 1> <1 1 0> 0.291 105.2
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.296 140.2
CdTe (mp-406) <1 0 0> <1 0 0> 0.309 223.1
CdS (mp-672) <0 0 1> <1 0 0> 0.342 272.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
435 120 120 0 0 0
120 435 120 0 0 0
120 120 435 0 0 0
0 0 0 102 0 0
0 0 0 0 102 0
0 0 0 0 0 102
Compliance Tensor Sij (10-12Pa-1)
2.6 -0.6 -0.6 0 0 0
-0.6 2.6 -0.6 0 0 0
-0.6 -0.6 2.6 0 0 0
0 0 0 9.8 0 0
0 0 0 0 9.8 0
0 0 0 0 0 9.8
Shear Modulus GV
124 GPa
Bulk Modulus KV
225 GPa
Shear Modulus GR
119 GPa
Bulk Modulus KR
225 GPa
Shear Modulus GVRH
121 GPa
Bulk Modulus KVRH
225 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb3Pt (mp-2663) 0.0000 0.000 2
Ti3Sb (mp-1412) 0.0000 0.000 2
Nb3Os (mp-1932) 0.0000 0.000 2
V3Ir (mp-2006) 0.0000 0.000 2
SnMo3 (mp-30788) 0.0000 0.052 2
Cs (mp-949029) 0.0000 0.047 1
F2 (mp-21848) 0.0000 0.761 1
Rb (mp-974620) 0.0000 0.036 1
Cr (mp-17) 0.0000 0.081 1
W (mp-11334) 0.0000 0.087 1
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
-9.3147 eV
Corrected Energy
-74.5178 eV
Uncorrected energy = -74.5178 eV Corrected energy = -74.5178 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 608585
  • 57999
  • 608584
Submitted by
User remarks:
  • Aluminium molybdenum (1/3)

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)