material

Ta5Si3
ID:

mp-570287
DOI:

10.17188/1275621

Tags: Tantalum silicide (5/3)

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
NM
Formation Energy / Atom
-0.568 eV

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

Energy Above Hull / Atom
0.051 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
12.79 g/cm3

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

Decomposes To
Ta5Si3
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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 189722 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%)

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]
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.059 217.7
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.073 154.0
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.131 217.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.147 200.4
Ni (mp-23) <1 1 1> <1 0 0> 0.151 256.6
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.246 290.3
Te2W (mp-22693) <0 1 0> <1 1 0> 0.246 217.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.305 200.4
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.305 256.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.379 217.7
C (mp-66) <1 0 0> <1 0 0> 0.381 51.3
C (mp-66) <1 1 0> <1 1 0> 0.382 72.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.386 256.6
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.389 154.0
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.398 217.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.409 217.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.410 217.7
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.419 217.7
SiC (mp-11714) <1 0 0> <1 0 0> 0.429 154.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.440 217.7
Ag (mp-124) <1 0 0> <1 1 0> 0.453 290.3
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.477 112.6
ZnO (mp-2133) <0 0 1> <1 0 1> 0.480 112.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.485 256.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.492 217.7
Al (mp-134) <1 1 1> <1 0 1> 0.495 112.6
C (mp-48) <1 0 0> <1 0 0> 0.532 154.0
GaSe (mp-1943) <1 0 1> <1 0 0> 0.533 205.3
Ni (mp-23) <1 1 0> <1 0 1> 0.560 225.1
AlN (mp-661) <1 0 0> <1 0 0> 0.572 154.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.581 200.4
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.584 72.6
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.601 307.9
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.605 154.0
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.639 72.6
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.642 154.0
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.644 112.6
Au (mp-81) <1 0 0> <1 1 0> 0.658 290.3
BN (mp-984) <1 0 1> <1 0 0> 0.680 256.6
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.686 112.6
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.696 217.7
BN (mp-984) <0 0 1> <1 0 0> 0.772 154.0
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.806 217.7
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.835 205.3
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.857 256.6
Al (mp-134) <1 1 0> <1 0 0> 0.919 205.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.924 256.6
LiF (mp-1138) <1 1 1> <1 0 0> 0.937 205.3
GaN (mp-804) <1 0 0> <1 1 0> 0.941 217.7
Cu (mp-30) <1 0 0> <1 0 0> 0.952 51.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
346 117 117 0 0 0
117 409 138 0 0 0
117 138 409 0 0 0
0 0 0 137 0 0
0 0 0 0 89 0
0 0 0 0 0 89
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.7 -0.7 0 0 0
-0.7 2.9 -0.8 0 0 0
-0.7 -0.8 2.9 0 0 0
0 0 0 7.3 0 0
0 0 0 0 11.2 0
0 0 0 0 0 11.2
Shear Modulus GV
116 GPa
Bulk Modulus KV
212 GPa
Shear Modulus GR
111 GPa
Bulk Modulus KR
210 GPa
Shear Modulus GVRH
114 GPa
Bulk Modulus KVRH
211 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nb5SiSn2 (mp-7557) 0.5060 0.001 3
Ti5FeSb2 (mp-30326) 0.5824 0.022 3
Ti5Sb2Rh (mp-16687) 0.3048 0.030 3
Ti5CuSb2 (mp-13020) 0.2986 0.001 3
Nb5GaSn2 (mp-17230) 0.3852 0.000 3
Ta5Ge3 (mp-17615) 0.1369 0.016 2
Ta5Ga3 (mp-568376) 0.1495 0.006 2
Nb5Ge3 (mp-16842) 0.1053 0.000 2
Nb5Si3 (mp-567996) 0.0867 0.045 2
V5Si3 (mp-568671) 0.1881 0.000 2
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 Si
Final Energy/Atom
-10.0127 eV
Corrected Energy
-159.7765 eV
Uncorrected energy = -160.2025 eV Composition-based energy adjustment (0.071 eV/atom x 6.0 atoms) = 0.4260 eV Corrected energy = -159.7765 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 652304
  • 189722
  • 652315
Submitted by
User remarks:
  • Tantalum silicide (5/3)

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)