material

MoCl3

ID:

mp-22853

DOI:

10.17188/1199018


Tags: Molybdenum(III) chloride - alpha

Material Details

Final Magnetic Moment
4.000 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
-1.269 eV

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

Energy Above Hull / Atom
0.033 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
3.21 g/cm3

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

Decomposes To
MoCl5 + MoCl2
Band Gap
0.151 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

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]
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.002 315.3
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.004 166.8
NaCl (mp-22862) <1 1 1> <1 0 0> 0.004 279.4
C (mp-48) <1 0 1> <1 1 -1> 0.005 178.2
TiO2 (mp-390) <1 0 0> <0 1 0> 0.006 333.5
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.006 291.8
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.006 250.2
BN (mp-984) <1 0 1> <0 1 1> 0.007 302.4
AlN (mp-661) <1 0 0> <0 0 1> 0.008 63.1
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.008 333.5
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.008 333.5
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.008 291.8
CdWO4 (mp-19387) <0 0 1> <0 1 0> 0.008 333.5
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.010 125.1
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.013 279.4
LiF (mp-1138) <1 1 0> <1 0 0> 0.014 69.8
TbScO3 (mp-31119) <1 1 0> <1 0 -1> 0.015 315.0
Ag (mp-124) <1 1 0> <0 1 0> 0.015 291.8
MgO (mp-1265) <1 1 0> <0 1 0> 0.016 208.5
GaTe (mp-542812) <1 0 1> <0 1 0> 0.017 291.8
ZnO (mp-2133) <1 1 0> <0 1 0> 0.017 208.5
GaN (mp-804) <1 0 1> <0 1 0> 0.017 250.2
BaTiO3 (mp-5986) <1 0 0> <0 1 1> 0.017 151.2
DyScO3 (mp-31120) <1 1 0> <1 0 -1> 0.018 315.0
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.018 315.3
BN (mp-984) <1 0 0> <1 0 -1> 0.019 78.7
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.022 302.4
Ge (mp-32) <1 1 0> <1 0 0> 0.022 139.7
GdScO3 (mp-5690) <1 1 0> <1 0 -1> 0.024 315.0
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.027 291.8
C (mp-66) <1 0 0> <1 0 -1> 0.027 315.0
Ni (mp-23) <1 0 0> <0 1 0> 0.029 333.5
DyScO3 (mp-31120) <1 0 0> <1 0 -1> 0.030 315.0
GaSe (mp-1943) <0 0 1> <0 1 0> 0.030 333.5
Al (mp-134) <1 0 0> <0 1 0> 0.032 291.8
BN (mp-984) <1 1 1> <0 1 0> 0.032 208.5
PbS (mp-21276) <1 1 0> <0 1 0> 0.032 208.5
C (mp-48) <1 1 0> <1 0 -1> 0.032 236.2
AlN (mp-661) <1 1 0> <1 0 1> 0.034 107.3
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.035 208.5
LiF (mp-1138) <1 1 1> <1 0 -1> 0.036 236.2
Ag (mp-124) <1 0 0> <0 1 0> 0.036 333.5
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.037 166.8
GaAs (mp-2534) <1 1 0> <1 0 0> 0.038 139.7
AlN (mp-661) <1 0 1> <0 1 0> 0.038 208.5
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.039 209.5
TiO2 (mp-2657) <1 0 0> <1 0 -1> 0.041 236.2
Mg (mp-153) <1 0 1> <0 1 0> 0.041 208.5
C (mp-66) <1 1 0> <1 0 1> 0.043 107.3
MoSe2 (mp-1634) <1 0 0> <1 0 -1> 0.043 157.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
5 2 1 0 -0 0
2 79 20 0 0 0
1 20 55 0 -0 0
0 0 0 19 0 -0
-0 0 -0 0 0 0
0 0 0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
221.7 -3.9 -2.8 0 110.9 0
-3.9 14 -5 0 -15 0
-2.8 -5 20.1 0 14.2 0
0 0 0 53.9 0 5.3
110.9 -15 14.2 0 2879.3 0
0 0 0 5.3 0 1940.3
Shear Modulus GV
12 GPa
Bulk Modulus KV
20 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
59.70
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Cl Mo_pv
Final Energy/Atom
-4.9253 eV
Corrected Energy
-39.4023 eV
-39.4023 eV = -39.4023 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 26108
  • 83878

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)