material

Hf5CuSn3

ID:

mp-31469

DOI:

10.17188/1205683


Tags: Copper hafnium tin (1/5/3)

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
Unknown
Formation Energy / Atom
-0.381 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
11.70 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/mcm [193]
Hall
-P 6c 2
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%)

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]
Ni (mp-23) <1 1 1> <0 0 1> 0.001 63.9
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.034 319.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.034 255.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.041 255.5
LaF3 (mp-905) <1 0 0> <1 1 1> 0.049 107.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.052 191.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.053 200.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.054 200.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.139 260.2
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.167 200.3
Ge (mp-32) <1 0 0> <1 0 0> 0.190 100.1
GaN (mp-804) <0 0 1> <1 0 0> 0.219 250.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.234 200.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.246 100.1
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.284 319.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.295 255.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.296 255.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.298 100.1
Au (mp-81) <1 1 1> <1 0 1> 0.303 243.5
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.310 86.7
TePb (mp-19717) <1 0 0> <1 1 1> 0.312 215.4
LiF (mp-1138) <1 0 0> <1 1 1> 0.347 215.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.360 250.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.361 250.3
C (mp-66) <1 0 0> <1 1 1> 0.374 215.4
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.400 107.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.410 300.4
Ag (mp-124) <1 1 1> <1 0 1> 0.410 243.5
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.424 191.6
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.436 319.4
InAs (mp-20305) <1 0 0> <1 0 0> 0.440 150.2
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.465 250.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.476 150.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.504 63.9
InAs (mp-20305) <1 1 0> <1 0 1> 0.532 162.3
SiC (mp-8062) <1 1 0> <0 0 1> 0.535 319.4
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.536 162.3
Ag (mp-124) <1 0 0> <1 0 0> 0.540 300.4
Cu (mp-30) <1 0 0> <1 0 0> 0.541 200.3
C (mp-66) <1 1 0> <1 0 1> 0.549 162.3
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.552 250.3
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.557 150.2
Ag (mp-124) <1 1 0> <1 1 0> 0.569 173.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.579 150.2
AlN (mp-661) <1 1 1> <1 0 0> 0.591 200.3
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.594 243.5
C (mp-66) <1 1 1> <1 0 1> 0.598 243.5
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.607 173.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.608 63.9
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.626 191.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
211 92 59 0 0 0
92 211 59 -0 -0 0
59 59 223 0 0 0
0 -0 0 55 0 0
-0 0 0 0 55 0
0 0 0 -0 0 59
Compliance Tensor Sij (10-12Pa-1)
6 -2.4 -1 0 0 0
-2.4 6 -1 0 0 0
-1 -1 5 0 0 0
0 0 0 18.1 0 0
0 0 0 0 18.1 0
0 0 0 0 0 16.8
Shear Modulus GV
63 GPa
Bulk Modulus KV
118 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
118 GPa
Shear Modulus GVRH
62 GPa
Bulk Modulus KVRH
118 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Cu_pv Sn_d Hf_pv
Final Energy/Atom
-7.7030 eV
Corrected Energy
-138.6539 eV
-138.6539 eV = -138.6539 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 107310

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)