material

SnMo3
ID:

mp-30788
DOI:

10.17188/1205149

Tags: Molybdenum tin (3/1) Molybdenum stannide (3/1)

Material Details

Final Magnetic Moment
0.001 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
0.052 eV

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

Energy Above Hull / Atom
0.052 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
10.01 g/cm3

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

Decomposes To
Sn + Mo
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 105094 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]
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 182.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 182.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.001 111.6
LaF3 (mp-905) <0 0 1> <1 1 1> 0.003 45.5
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.006 45.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.015 131.5
Te2W (mp-22693) <1 1 0> <1 1 0> 0.019 111.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.030 236.6
Cu (mp-30) <1 1 0> <1 1 0> 0.035 37.2
Cu (mp-30) <1 0 0> <1 0 0> 0.037 26.3
Te2W (mp-22693) <1 1 1> <1 1 1> 0.038 227.7
Ni (mp-23) <1 1 0> <1 1 0> 0.039 297.5
Ni (mp-23) <1 0 0> <1 0 0> 0.041 210.3
CdS (mp-672) <1 1 0> <1 1 0> 0.048 148.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.050 131.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.057 52.6
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.067 210.3
AlN (mp-661) <0 0 1> <1 1 1> 0.069 136.6
Au (mp-81) <1 1 0> <1 1 0> 0.071 74.4
Al (mp-134) <1 0 0> <1 0 0> 0.074 131.5
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.090 182.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.091 111.6
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.091 148.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.094 131.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.096 105.2
CdS (mp-672) <0 0 1> <1 1 1> 0.115 45.5
CdS (mp-672) <1 0 0> <1 1 0> 0.117 260.3
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.130 184.1
BN (mp-984) <1 0 1> <1 0 0> 0.132 262.9
GaTe (mp-542812) <1 0 1> <1 1 0> 0.133 297.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.137 131.5
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.138 185.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.146 334.7
Ge (mp-32) <1 0 0> <1 0 0> 0.150 131.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.153 236.6
Si (mp-149) <1 1 0> <1 1 0> 0.160 334.7
GaN (mp-804) <1 0 1> <1 0 0> 0.165 289.2
BaF2 (mp-1029) <1 0 0> <1 1 1> 0.166 318.8
Si (mp-149) <1 0 0> <1 0 0> 0.167 236.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.176 131.5
Mg (mp-153) <0 0 1> <1 1 1> 0.184 182.2
InP (mp-20351) <1 1 1> <1 1 1> 0.189 182.2
InP (mp-20351) <1 1 0> <1 1 0> 0.192 148.7
Ag (mp-124) <1 1 0> <1 1 0> 0.204 74.4
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.235 318.8
SiC (mp-11714) <0 0 1> <1 1 1> 0.260 318.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.272 223.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.281 318.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.283 131.5
SiC (mp-11714) <1 0 0> <1 0 0> 0.289 157.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
394 128 128 0 0 0
128 394 128 0 0 0
128 128 394 0 0 0
0 0 0 84 0 0
0 0 0 0 84 0
0 0 0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
3 -0.7 -0.7 0 0 0
-0.7 3 -0.7 0 0 0
-0.7 -0.7 3 0 0 0
0 0 0 11.9 0 0
0 0 0 0 11.9 0
0 0 0 0 0 11.9
Shear Modulus GV
104 GPa
Bulk Modulus KV
217 GPa
Shear Modulus GR
98 GPa
Bulk Modulus KR
217 GPa
Shear Modulus GVRH
101 GPa
Bulk Modulus KVRH
217 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb3Pt (mp-2663) 0.0000 0.000 2
AlMo3 (mp-259) 0.0000 0.000 2
Nb3Os (mp-1932) 0.0000 0.000 2
Zr3Au (mp-11263) 0.0000 0.000 2
V3Ir (mp-2006) 0.0000 0.000 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: Sn_d Mo_pv
Final Energy/Atom
-9.0847 eV
Corrected Energy
-72.6777 eV
Uncorrected energy = -72.6777 eV Corrected energy = -72.6777 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 105094
  • 644455
Submitted by
User remarks:
  • Molybdenum tin (3/1)

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)