material

MoCl3

ID:

mp-22853

DOI:

10.17188/1199018

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase

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
Non-magnetic
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 ↑ ↓

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]
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

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
BaMgSbF7 (mvc-10357) 0.7001 0.061 4
BaZnSbF7 (mvc-10400) 0.7165 0.057 4
BaZnBiF7 (mvc-10394) 0.7166 0.031 4
BaMgBiF7 (mvc-10353) 0.7290 0.042 4
ZrI4 (mp-571235) 0.5375 0.000 2
NbI4 (mp-570044) 0.4072 0.000 2
TcBr4 (mp-570480) 0.5035 0.000 2
HfI4 (mp-569059) 0.5337 0.000 2
MoCl3 (mp-568394) 0.1266 0.034 2
Ta(TeBr3)2 (mp-29427) 0.6601 0.005 3
TeWBr9 (mp-29715) 0.6478 0.000 3
Bi(TeBr2)2 (mp-29127) 0.6988 0.028 3
TaTeBr9 (mp-29716) 0.6417 0.000 3
Zr2TeBr12 (mp-28672) 0.6060 0.000 3
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: 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
  • 83878
  • 26108
Submitted by
User remarks:
  • High pressure experimental phase
  • Molybdenum(III) chloride - alpha

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)