material

HfCo2Sn

ID:

mp-20730

DOI:

10.17188/1195891


Tags: Cobalt hafnium tin (2/1/1)

Material Details

Final Magnetic Moment
2.035 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
-0.391 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
11.28 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
InSb (mp-20012) <1 0 0> <1 0 0> 0.000 351.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.001 351.9
Au (mp-81) <1 0 0> <1 0 0> 0.002 156.4
Au (mp-81) <1 1 0> <1 1 0> 0.002 221.2
Ni (mp-23) <1 1 0> <1 1 0> 0.010 331.7
Cu (mp-30) <1 1 0> <1 1 0> 0.012 55.3
Cu (mp-30) <1 1 1> <1 1 1> 0.012 67.7
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.012 195.5
Ag (mp-124) <1 0 0> <1 0 0> 0.013 156.4
Ag (mp-124) <1 1 0> <1 1 0> 0.013 221.2
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.020 203.2
Mg (mp-153) <0 0 1> <1 1 1> 0.020 270.9
LiF (mp-1138) <1 1 1> <1 1 1> 0.022 203.2
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.023 221.2
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.025 312.8
GaSe (mp-1943) <0 0 1> <1 1 1> 0.033 203.2
Ga2O3 (mp-886) <1 0 0> <1 1 1> 0.047 270.9
GaN (mp-804) <0 0 1> <1 0 0> 0.047 312.8
ZnO (mp-2133) <1 0 1> <1 1 0> 0.053 276.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.060 39.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.062 331.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.062 55.3
PbSe (mp-2201) <1 1 1> <1 1 1> 0.063 67.7
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.067 156.4
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.068 270.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.069 156.4
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.075 270.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.076 67.7
WS2 (mp-224) <0 0 1> <1 1 1> 0.076 270.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.077 67.7
Cu (mp-30) <1 0 0> <1 1 0> 0.080 276.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.083 39.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.087 55.3
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.088 67.7
AlN (mp-661) <0 0 1> <1 0 0> 0.097 273.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.099 351.9
GaSb (mp-1156) <1 0 0> <1 0 0> 0.101 39.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.105 55.3
GaSb (mp-1156) <1 1 1> <1 1 1> 0.107 67.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.107 117.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.107 165.9
ZnO (mp-2133) <1 1 1> <1 1 0> 0.114 221.2
SiC (mp-11714) <0 0 1> <1 1 0> 0.133 165.9
SiC (mp-7631) <0 0 1> <1 1 0> 0.135 165.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.139 312.8
CdSe (mp-2691) <1 0 0> <1 0 0> 0.141 39.1
Te2W (mp-22693) <0 1 0> <1 1 1> 0.146 270.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.146 312.8
CdSe (mp-2691) <1 1 0> <1 1 0> 0.148 55.3
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.149 67.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
242 125 125 0 0 0
125 242 125 0 0 0
125 125 242 0 0 0
0 0 0 93 0 0
0 0 0 0 93 0
0 0 0 0 0 93
Compliance Tensor Sij (10-12Pa-1)
6.4 -2.2 -2.2 0 0 0
-2.2 6.4 -2.2 0 0 0
-2.2 -2.2 6.4 0 0 0
0 0 0 10.7 0 0
0 0 0 0 10.7 0
0 0 0 0 0 10.7
Shear Modulus GV
80 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
78 GPa
Bulk Modulus KVRH
164 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Co Sn_d Hf_pv
Final Energy/Atom
-7.4370 eV
Corrected Energy
-29.7479 eV
-29.7479 eV = -29.7479 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 623808
  • 659656
  • 102483
  • 623806
  • 108295

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)