material

TaSe2
ID:

mp-500
DOI:

10.17188/1208554

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

Material Details

Final Magnetic Moment
0.007 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
-0.809 eV

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

Energy Above Hull / Atom
0.004 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
7.86 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

Electronic Structure

Topological data for ICSD ID 18130 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 198.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.000 31.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 198.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.001 198.8
C (mp-66) <1 1 1> <0 0 1> 0.003 198.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.008 136.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.008 198.8
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.009 154.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.013 324.3
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.013 251.4
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.014 87.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.014 209.2
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.016 150.9
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.016 261.3
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.016 125.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.017 219.7
Al (mp-134) <1 1 1> <0 0 1> 0.017 198.8
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.021 251.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.024 167.4
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.025 154.1
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.027 251.4
PbS (mp-21276) <1 0 0> <1 1 1> 0.028 175.5
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.030 256.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.032 201.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.034 136.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.038 125.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.039 125.5
BN (mp-984) <1 0 1> <0 0 1> 0.046 219.7
GaSe (mp-1943) <1 0 0> <1 1 1> 0.046 263.2
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.047 219.7
C (mp-48) <1 0 0> <1 0 1> 0.050 256.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.055 150.9
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.057 198.8
Al (mp-134) <1 1 0> <1 0 0> 0.058 201.2
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.058 256.8
CdSe (mp-2691) <1 1 1> <0 0 1> 0.060 198.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.061 198.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.061 345.2
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.065 345.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.088 251.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.090 198.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.102 198.8
Te2W (mp-22693) <0 1 1> <0 0 1> 0.107 292.9
CdS (mp-672) <1 0 1> <0 0 1> 0.117 324.3
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.133 334.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.135 198.8
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.142 201.2
CdS (mp-672) <0 0 1> <0 0 1> 0.146 136.0
InP (mp-20351) <1 1 0> <0 0 1> 0.148 251.1
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.162 150.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
137 47 -0 0 0 0
47 137 -0 0 0 0
-0 -0 3 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
8.3 -2.9 0.9 0 0 0
-2.9 8.3 0.9 0 0 0
0.9 0.9 361.9 0 0 0
0 0 0 1119.1 0 0
0 0 0 0 1119.1 0
0 0 0 0 0 22.4
Shear Modulus GV
25 GPa
Bulk Modulus KV
41 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
22 GPa
Elastic Anisotropy
77.56
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Te8Mo3W (mp-1030331) 0.3826 0.006 3
Te8Mo3W (mp-1030155) 0.3816 0.006 3
Te4MoW (mp-1030106) 0.3808 0.013 3
Te4MoW (mp-1029256) 0.3824 0.013 3
Te4MoW (mp-1028594) 0.3834 0.013 3
MoWSe3S (mp-1030535) 0.3912 0.113 4
MoWSe3S (mp-1030513) 0.3960 0.096 4
Mo3W(Se3S)2 (mp-1027729) 0.3945 0.056 4
Mo3W(Se3S)2 (mp-1080150) 0.3864 0.073 4
MoW(SeS)2 (mp-1080170) 0.3884 0.060 4
TaSe2 (mp-637232) 0.0084 0.005 2
NbSe2 (mp-7597) 0.0634 0.001 2
NbSe2 (mp-2207) 0.0203 0.002 2
TaSe2 (mp-1001742) 0.0461 0.000 2
NbSe2 (mp-1072113) 0.0475 0.003 2
Te2Mo3W(Se2S)2 (mp-1030575) 0.4951 0.087 5
Te4Mo3W(SeS)2 (mp-1030450) 0.4882 0.082 5
Te4Mo3W(SeS)2 (mp-1030284) 0.4899 0.098 5
Te2MoWSeS (mp-1029213) 0.4897 0.083 5
Te4MoW3(SeS)2 (mp-1028626) 0.4944 0.111 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: Ta_pv Se
Final Energy/Atom
-7.0924 eV
Corrected Energy
-42.5545 eV
-42.5545 eV = -42.5545 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 651961
  • 651950
  • 18130
  • 24314
Submitted by
User remarks:
  • High pressure experimental phase
  • Tantalum selenide (1/2)

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)