material

HfAlCu2

ID:

mp-10887

DOI:

10.17188/1187428


Tags: Aluminium copper hafnium (1/2/1)

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
-0.329 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
9.27 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]
MgO (mp-1265) <1 0 0> <1 0 0> 0.002 307.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.003 38.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.003 54.4
SiC (mp-7631) <1 1 0> <1 1 0> 0.003 163.1
CdS (mp-672) <0 0 1> <1 1 1> 0.005 199.7
C (mp-66) <1 1 0> <1 1 0> 0.006 54.4
C (mp-66) <1 1 1> <1 1 1> 0.006 66.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.006 346.0
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.011 66.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.011 38.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.012 307.5
CdSe (mp-2691) <1 1 0> <1 1 0> 0.012 54.4
CdSe (mp-2691) <1 1 1> <1 1 1> 0.012 66.6
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.016 38.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.018 54.4
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.018 66.6
BN (mp-984) <0 0 1> <1 1 1> 0.024 266.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.024 38.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.025 38.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.026 307.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.026 54.4
InAs (mp-20305) <1 1 1> <1 1 1> 0.027 66.6
GaSb (mp-1156) <1 1 0> <1 1 0> 0.027 54.4
GaSb (mp-1156) <1 1 1> <1 1 1> 0.028 66.6
Mg (mp-153) <0 0 1> <1 0 0> 0.029 307.5
SiC (mp-7631) <1 0 1> <1 0 0> 0.034 192.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.037 307.5
WS2 (mp-224) <0 0 1> <1 0 0> 0.037 307.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.044 153.8
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.044 66.6
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.045 66.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.051 38.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.054 54.4
PbSe (mp-2201) <1 1 1> <1 1 1> 0.055 66.6
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.057 192.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.061 115.3
AlN (mp-661) <0 0 1> <1 0 0> 0.061 269.1
Al (mp-134) <1 1 1> <1 1 1> 0.071 199.7
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.071 199.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.074 192.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.076 163.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.076 153.8
GaSe (mp-1943) <0 0 1> <1 1 1> 0.089 199.7
GaN (mp-804) <1 1 1> <1 0 0> 0.103 153.8
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.106 217.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.106 307.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.108 199.7
Cu (mp-30) <1 0 0> <1 1 0> 0.115 271.8
Ag (mp-124) <1 0 0> <1 0 0> 0.118 153.8
SiC (mp-8062) <1 1 1> <1 0 0> 0.119 269.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
180 112 112 0 0 0
112 180 112 0 0 0
112 112 180 0 0 0
0 0 0 72 0 0
0 0 0 0 72 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
10.7 -4.1 -4.1 0 0 0
-4.1 10.7 -4.1 0 0 0
-4.1 -4.1 10.7 0 0 0
0 0 0 14 0 0
0 0 0 0 14 0
0 0 0 0 0 14
Shear Modulus GV
56 GPa
Bulk Modulus KV
135 GPa
Shear Modulus GR
49 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
135 GPa
Elastic Anisotropy
0.71
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Cu_pv Hf_pv
Final Energy/Atom
-5.8040 eV
Corrected Energy
-23.2162 eV
-23.2162 eV = -23.2162 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57682

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)