material

Hf3Sb

ID:

mp-15964

DOI:

10.17188/1191476


Tags: Hafnium antimonide (3/1)

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
-0.373 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
12.13 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 [82]
Hall
I 4
Point Group
4
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]
ZnO (mp-2133) <1 1 0> <1 1 0> 0.003 90.5
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.029 126.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.031 320.1
C (mp-48) <1 1 1> <1 1 0> 0.048 271.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.056 126.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.071 64.0
Ni (mp-23) <1 0 0> <1 0 0> 0.071 320.1
Mg (mp-153) <1 0 0> <0 0 1> 0.104 252.7
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.109 141.7
ZnO (mp-2133) <1 1 1> <1 0 0> 0.157 64.0
BN (mp-984) <1 0 0> <1 0 0> 0.169 192.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.172 252.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.173 181.1
AlN (mp-661) <1 0 1> <1 0 1> 0.182 141.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.191 64.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.195 90.5
GaN (mp-804) <1 0 0> <0 0 1> 0.196 252.7
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.201 320.1
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.209 271.6
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.211 126.4
NaCl (mp-22862) <1 1 0> <1 1 0> 0.211 90.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.240 320.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.247 126.4
WS2 (mp-224) <0 0 1> <1 0 1> 0.249 141.7
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.250 141.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.253 192.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.253 192.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.254 192.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.264 64.0
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.278 271.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.290 90.5
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.290 256.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.325 192.1
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.327 90.5
GaN (mp-804) <0 0 1> <1 0 0> 0.327 320.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.330 252.7
TiO2 (mp-390) <0 0 1> <1 0 0> 0.355 128.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.359 252.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.372 320.1
Al (mp-134) <1 0 0> <1 0 0> 0.386 64.0
Al (mp-134) <1 1 0> <1 1 0> 0.420 90.5
C (mp-48) <1 1 0> <1 1 0> 0.436 271.6
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.458 64.0
CsI (mp-614603) <1 0 0> <0 0 1> 0.484 126.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.492 320.1
Au (mp-81) <1 0 0> <1 0 0> 0.502 320.1
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.514 271.6
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.563 192.1
BN (mp-984) <1 1 1> <1 1 0> 0.572 271.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.591 252.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
194 70 70 0 0 0
70 174 102 3 0 -0
70 102 174 -3 0 -0
0 3 -3 54 -0 0
0 0 0 -0 47 0
0 -0 -0 0 0 47
Compliance Tensor Sij (10-12Pa-1)
6.3 -1.6 -1.6 0 0 0
-1.6 9.2 -4.8 -0.8 0 0
-1.6 -4.8 9.2 0.8 0 0
0 -0.8 0.8 18.6 0 0
0 0 0 0 21.2 0
0 0 0 0 0 21.2
Shear Modulus GV
50 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
48 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
38
U Values
--
Pseudopotentials
VASP PAW: Sb Hf_pv
Final Energy/Atom
-8.8701 eV
Corrected Energy
-141.9209 eV
-141.9209 eV = -141.9209 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53039

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)