material

Tc3Pt

ID:

mp-867281

DOI:

10.17188/1311949


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
-0.269 eV

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

Energy Above Hull / Atom
0.000 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
13.81 g/cm3

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

Decomposes To
Stable
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

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CsI (mp-614603) <1 1 1> <0 0 1> 0.001 106.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.002 187.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.009 80.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.009 347.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.013 240.5
CdS (mp-672) <0 0 1> <0 0 1> 0.019 106.9
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.021 106.9
GaN (mp-804) <1 1 1> <1 0 0> 0.038 122.2
GaN (mp-804) <0 0 1> <0 0 1> 0.049 26.7
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.060 171.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.089 53.4
GaN (mp-804) <1 1 0> <1 0 1> 0.090 144.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.103 106.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.105 293.3
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.105 122.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.118 106.9
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.129 220.0
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.129 127.0
Mg (mp-153) <1 1 0> <1 0 1> 0.149 144.9
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.154 220.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.160 26.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.162 26.7
GaP (mp-2490) <1 0 0> <1 0 0> 0.163 122.2
Mg (mp-153) <1 1 1> <1 0 0> 0.168 122.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.184 195.6
WS2 (mp-224) <1 1 0> <1 0 0> 0.242 317.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.246 97.8
TiO2 (mp-390) <1 0 1> <1 1 1> 0.252 200.3
GaSb (mp-1156) <1 0 0> <1 0 0> 0.255 195.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.260 195.6
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.299 220.0
LiF (mp-1138) <1 0 0> <1 0 1> 0.309 253.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.315 53.4
InP (mp-20351) <1 1 1> <0 0 1> 0.317 187.1
BN (mp-984) <1 1 0> <1 1 0> 0.323 169.4
Mg (mp-153) <0 0 1> <0 0 1> 0.323 26.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.327 195.6
WS2 (mp-224) <1 1 1> <0 0 1> 0.351 80.2
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.354 220.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.368 171.1
GaP (mp-2490) <1 1 0> <1 0 0> 0.392 171.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.395 171.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.419 317.8
SiC (mp-11714) <1 1 1> <1 0 1> 0.430 108.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.436 240.5
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.463 296.4
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.464 171.1
BN (mp-984) <0 0 1> <1 0 0> 0.472 122.2
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.473 326.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.477 122.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
495 170 153 0 0 0
170 495 153 0 -0 0
153 153 611 0 -0 0
0 -0 0 172 0 0
0 0 -0 0 172 0
0 0 0 -0 -0 162
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.7 -0.4 0 0 0
-0.7 2.4 -0.4 0 0 0
-0.4 -0.4 1.8 0 0 0
0 0 0 5.8 0 0
0 0 0 0 5.8 0
0 0 0 0 0 6.2
Shear Modulus GV
176 GPa
Bulk Modulus KV
284 GPa
Shear Modulus GR
174 GPa
Bulk Modulus KR
282 GPa
Shear Modulus GVRH
175 GPa
Bulk Modulus KVRH
283 GPa
Elastic Anisotropy
0.06
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Tc_pv Pt
Final Energy/Atom
-9.5518 eV
Corrected Energy
-76.4144 eV
-76.4144 eV = -76.4144 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)