material

TaSe2

ID:

mp-501

DOI:

10.17188/1208559


Tags: High pressure experimental phase Tantalum selenide (1/2) Tantalum(IV) selenide Tantalum selenide

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
FM
Formation Energy / Atom
-0.807 eV

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

Energy Above Hull / Atom
0.009 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
7.84 g/cm3

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

Decomposes To
TaSe2
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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 137.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.001 168.6
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.002 252.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.002 200.2
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.004 126.4
BN (mp-984) <1 0 1> <0 0 1> 0.005 221.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.010 137.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.010 200.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.011 221.3
Te2W (mp-22693) <0 0 1> <1 0 0> 0.012 285.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.015 200.2
C (mp-66) <1 1 1> <0 0 1> 0.016 200.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.023 200.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.026 200.2
CdS (mp-672) <0 0 1> <0 0 1> 0.030 137.0
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.031 200.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.032 31.6
Te2W (mp-22693) <0 1 1> <1 0 0> 0.036 285.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.040 210.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.042 200.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.042 252.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.042 337.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.061 200.2
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.065 286.9
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.070 263.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.077 326.6
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.079 347.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.083 158.0
Al (mp-134) <1 1 1> <0 0 1> 0.090 200.2
CdS (mp-672) <1 0 1> <0 0 1> 0.095 326.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.098 73.8
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.104 347.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.111 221.3
LaF3 (mp-905) <1 0 1> <1 0 0> 0.116 285.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.128 126.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.129 126.4
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.132 295.0
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.138 347.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.143 347.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.158 200.2
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.159 221.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.164 200.2
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.166 316.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.168 168.6
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.173 158.0
InP (mp-20351) <1 1 0> <0 0 1> 0.185 252.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.186 210.7
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.194 242.3
PbS (mp-21276) <1 1 0> <0 0 1> 0.195 252.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.201 326.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
132 35 0 0 0 0
35 132 0 0 0 0
0 0 9 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
8.2 -2.2 -0.3 0 0 0
-2.2 8.2 -0.3 0 0 0
-0.3 -0.3 116.3 0 0 0
0 0 0 330.1 0 0
0 0 0 0 330.1 0
0 0 0 0 0 20.7
Shear Modulus GV
27 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
21.81
Poisson's Ratio
0.21

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbIrS4 (mp-33670) 0.4432 0.103 3
Nb9IrSe20 (mp-675290) 0.3001 0.043 3
ZrTiTe4 (mp-8677) 0.3459 0.015 3
TiNbS4 (mp-34289) 0.3884 0.020 3
ZrTiSe4 (mp-570062) 0.4930 0.020 3
Te6Mo3WS2 (mp-1030340) 0.6084 0.064 4
Te6Mo3WS2 (mp-1030333) 0.6054 0.097 4
Te3MoWS (mp-1029952) 0.6071 0.104 4
Te6MoW3S2 (mp-1028767) 0.6049 0.111 4
Te3MoWS (mp-1028643) 0.6057 0.104 4
NbSe2 (mp-643063) 0.1568 0.016 2
TaS2 (mp-16226) 0.1810 0.009 2
TaSe2 (mp-13870) 0.0273 0.010 2
TaSe2 (mp-11324) 0.1962 0.024 2
NbSe2 (mp-571270) 0.1220 0.014 2
Te4Mo3W(SeS)2 (mp-1030470) 0.6274 0.095 5
Te4Mo3W(SeS)2 (mp-1030450) 0.6270 0.060 5
Te4Mo3W(SeS)2 (mp-1030284) 0.6256 0.074 5
Te4MoW3(SeS)2 (mp-1028651) 0.6279 0.102 5
Te2MoWSeS (mp-1028471) 0.6279 0.115 5
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: Se Ta_pv
Final Energy/Atom
-7.0857 eV
Corrected Energy
-85.0278 eV
-85.0278 eV = -85.0278 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 651948
  • 18133
  • 651962
  • 24317
  • 89367
Submitted by
User remarks:
  • High pressure experimental phase
  • Tantalum selenide

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)