material

Ta5Sb4

ID:

mp-2598

DOI:

10.17188/1201091


Tags: Tantalum antimonide (5/4) Thallium antimonide (5/4)

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
Unknown
Formation Energy / Atom
-0.166 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
12.04 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
I4/m [87]
Hall
-I 4
Point Group
4/m
Crystal System
tetragonal

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%)

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]
AlN (mp-661) <0 0 1> <1 0 0> 0.000 296.7
ZnO (mp-2133) <1 1 0> <1 0 0> 0.043 333.8
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.060 111.3
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.072 107.0
GaTe (mp-542812) <1 0 0> <1 0 0> 0.074 222.6
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.085 111.3
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.090 296.7
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.093 333.8
C (mp-48) <1 1 0> <1 0 0> 0.094 333.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.098 107.0
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.104 185.5
CdS (mp-672) <1 0 0> <1 1 0> 0.113 314.7
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.127 333.8
LaF3 (mp-905) <1 0 1> <1 1 0> 0.128 209.8
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.133 111.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.133 214.1
Cu (mp-30) <1 1 0> <1 0 0> 0.134 37.1
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.139 185.5
Au (mp-81) <1 1 0> <1 0 0> 0.143 74.2
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.150 111.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.152 296.7
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.154 185.5
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.162 111.3
Cu (mp-30) <1 0 0> <1 1 0> 0.178 52.5
MgO (mp-1265) <1 1 1> <1 0 0> 0.181 185.5
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.190 262.3
Ag (mp-124) <1 1 0> <1 0 0> 0.192 74.2
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.197 157.4
KTaO3 (mp-3614) <1 0 0> <1 1 0> 0.198 209.8
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.200 209.8
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.206 185.5
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.209 259.6
GaAs (mp-2534) <1 0 0> <1 1 0> 0.220 262.3
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.230 209.8
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.237 259.6
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.243 259.6
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.250 148.4
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.252 259.6
Al (mp-134) <1 0 0> <1 1 0> 0.254 209.8
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.260 262.3
CdS (mp-672) <1 1 0> <1 0 0> 0.263 148.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.265 111.3
PbSe (mp-2201) <1 1 0> <1 0 0> 0.268 111.3
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.285 185.5
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.296 333.8
Ge (mp-32) <1 0 0> <1 1 0> 0.298 262.3
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.298 259.6
BN (mp-984) <0 0 1> <1 0 0> 0.301 296.7
SiC (mp-11714) <1 0 1> <1 0 0> 0.302 222.6
NaCl (mp-22862) <1 0 0> <1 1 0> 0.306 262.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 68 68 0 0 0
68 156 99 10 -0 -0
68 99 156 -10 -0 -0
0 10 -10 81 0 0
0 -0 -0 0 80 0
0 -0 -0 0 0 80
Compliance Tensor Sij (10-12Pa-1)
7 -1.9 -1.9 0 0 0
-1.9 11.6 -6.7 -2.2 0 0
-1.9 -6.7 11.6 2.2 0 0
0 -2.2 2.2 12.8 0 0
0 0 0 0 12.4 0
0 0 0 0 0 12.4
Shear Modulus GV
65 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
1.02
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
70
U Values
--
Pseudopotentials
VASP PAW: Sb Ta_pv
Final Energy/Atom
-8.5847 eV
Corrected Energy
-77.2621 eV
-77.2621 eV = -77.2621 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 280152
  • 52313

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)