Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.274 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 eVThe 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. |
Density6.93 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Mo |
Band Gap1.120 eVIn 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. |
Hermann MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.000 | 76.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.002 | 218.5 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 0.003 | 109.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.006 | 273.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 0.006 | 163.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.008 | 94.6 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.009 | 273.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 1> | 0.009 | 222.8 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 0.009 | 189.2 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 0.013 | 189.2 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.016 | 94.6 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 0.017 | 163.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 1> | 0.017 | 222.8 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.019 | 208.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.019 | 54.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.019 | 208.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.022 | 208.4 |
SiC (mp-8062) | <1 0 0> | <1 1 1> | 0.022 | 95.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.029 | 208.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.031 | 76.8 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.036 | 32.9 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.037 | 208.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.040 | 351.0 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.041 | 186.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.041 | 32.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.043 | 76.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.047 | 76.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.048 | 218.5 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 0.052 | 273.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.052 | 218.5 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.054 | 32.9 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.062 | 230.3 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 0.065 | 189.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.077 | 153.5 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.078 | 208.4 |
GaSb (mp-1156) | <1 0 0> | <1 1 0> | 0.082 | 189.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.083 | 163.8 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 0.083 | 274.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.088 | 208.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 0.090 | 278.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.093 | 208.4 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.094 | 208.4 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 0.107 | 189.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.108 | 197.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.109 | 273.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.123 | 273.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.126 | 98.7 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.140 | 189.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.141 | 208.4 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.146 | 263.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
106 | 26 | 1 | 0 | 0 | 0 |
26 | 106 | 1 | 0 | 0 | 0 |
1 | 1 | 2 | 0 | 0 | 0 |
0 | 0 | 0 | 4 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | 0 |
0 | 0 | 0 | 0 | 0 | 40 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.0 | -2.3 | -6.6 | -0.0 | -0.0 | 0.0 |
-2.3 | 10.0 | -6.6 | -0.0 | 0.0 | 0.0 |
-6.6 | -6.6 | 635.9 | 0.0 | -0.0 | -0.0 |
-0.0 | -0.0 | 0.0 | 229.4 | 0.0 | 0.0 |
0.0 | -0.0 | -0.0 | 0.0 | 229.4 | -0.0 |
0.0 | 0.0 | -0.0 | 0.0 | 0.0 | 24.8 |
Shear Modulus GV22 GPa |
Bulk Modulus KV30 GPa |
Shear Modulus GR4 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH16 GPa |
Elastic Anisotropy43.46 |
Poisson's Ratio0.18 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
18.18 | 0.00 | 0.00 |
0.00 | 18.18 | -0.00 |
0.00 | -0.00 | 6.36 |
Dielectric Tensor εij (total) |
||
---|---|---|
19.64 | 0.00 | 0.00 |
0.00 | 19.64 | -0.00 |
0.00 | -0.00 | 6.47 |
Polycrystalline dielectric constant
εpoly∞
14.24
|
Polycrystalline dielectric constant
εpoly
15.25
|
Refractive Index n3.77 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Te8Mo3W (mp-1030331) | 0.3714 | 0.006 | 3 |
Te8Mo3W (mp-1030155) | 0.3713 | 0.006 | 3 |
Te8MoW3 (mp-1030108) | 0.3713 | 0.019 | 3 |
Te4MoW (mp-1030106) | 0.3718 | 0.013 | 3 |
Te4MoW (mp-1028594) | 0.3683 | 0.013 | 3 |
MoW3(SeS)4 (mp-1030536) | 0.3958 | 0.076 | 4 |
Te2MoWSe2 (mp-1029259) | 0.3955 | 0.078 | 4 |
MoW3(SeS)4 (mp-1028855) | 0.3989 | 0.093 | 4 |
Mo3W(SeS)4 (mp-1026927) | 0.3969 | 0.059 | 4 |
MoW(SeS)2 (mp-1080170) | 0.3921 | 0.060 | 4 |
MoSe2 (mp-7581) | 0.1126 | 0.000 | 2 |
Te2W (mp-1019322) | 0.0759 | 0.024 | 2 |
MoSe2 (mp-1018807) | 0.0521 | 0.002 | 2 |
WS2 (mp-9813) | 0.1301 | 0.000 | 2 |
MoS2 (mp-1434) | 0.1406 | 0.000 | 2 |
Te4Mo3W(SeS)2 (mp-1030450) | 0.4829 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030284) | 0.4855 | 0.098 | 5 |
Te4MoW3(SeS)2 (mp-1029233) | 0.4879 | 0.092 | 5 |
Te2MoWSeS (mp-1029213) | 0.4826 | 0.083 | 5 |
Te4MoW3(SeS)2 (mp-1028626) | 0.4873 | 0.111 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Mo_pv |
Final Energy/Atom-5.9849 eV |
Corrected Energy-37.5972 eV
Uncorrected energy = -35.9092 eV
Composition-based energy adjustment (-0.422 eV/atom x 4.0 atoms) = -1.6880 eV
Corrected energy = -37.5972 eV
|
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)