material

HfAlCo2
ID:

mp-5221
DOI:

10.17188/1263148

Tags: High pressure experimental phase Aluminium cobalt hafnium (1/2/1)

Material Details

Final Magnetic Moment
1.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.574 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
9.78 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.021 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
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.000 72.8
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.000 103.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.001 291.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.001 327.6
ZnO (mp-2133) <1 0 1> <1 0 0> 0.005 218.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.008 252.2
C (mp-48) <0 0 1> <1 1 1> 0.010 63.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.016 145.6
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.016 205.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.016 252.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.018 36.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.018 51.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.022 72.8
GaN (mp-804) <0 0 1> <1 1 1> 0.025 63.0
C (mp-66) <1 1 0> <1 1 0> 0.026 308.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.048 291.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.051 291.2
Ni (mp-23) <1 0 0> <1 1 0> 0.057 257.4
Al (mp-134) <1 0 0> <1 0 0> 0.059 145.6
Al (mp-134) <1 1 0> <1 1 0> 0.060 205.9
Al (mp-134) <1 1 1> <1 1 1> 0.061 252.2
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.072 154.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.084 36.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.085 145.6
PbS (mp-21276) <1 1 0> <1 1 0> 0.086 51.5
PbS (mp-21276) <1 1 1> <1 1 1> 0.087 63.0
Ag (mp-124) <1 0 0> <1 0 0> 0.094 291.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.098 154.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.113 308.9
Cu (mp-30) <1 1 0> <1 1 0> 0.124 205.9
ZnO (mp-2133) <1 0 0> <1 1 1> 0.149 315.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.157 218.4
Ni (mp-23) <1 1 0> <1 1 0> 0.176 51.5
Ni (mp-23) <1 1 1> <1 1 1> 0.178 63.0
Au (mp-81) <1 0 0> <1 0 0> 0.211 291.2
MgO (mp-1265) <1 1 1> <1 0 0> 0.218 254.8
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.287 154.4
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.302 291.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.310 291.2
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.316 315.2
Mg (mp-153) <1 0 0> <1 0 0> 0.335 182.0
AlN (mp-661) <0 0 1> <1 0 0> 0.345 291.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.355 291.2
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.355 254.8
C (mp-48) <1 1 0> <1 0 0> 0.362 327.6
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.364 327.6
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.365 189.1
C (mp-48) <1 0 1> <1 0 0> 0.398 218.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.407 291.2
TeO2 (mp-2125) <0 1 0> <1 1 0> 0.408 205.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
277 120 120 0 0 0
120 277 120 0 0 0
120 120 277 0 0 0
0 0 0 97 0 0
0 0 0 0 97 0
0 0 0 0 0 97
Compliance Tensor Sij (10-12Pa-1)
4.9 -1.5 -1.5 0 0 0
-1.5 4.9 -1.5 0 0 0
-1.5 -1.5 4.9 0 0 0
0 0 0 10.3 0 0
0 0 0 0 10.3 0
0 0 0 0 0 10.3
Shear Modulus GV
89 GPa
Bulk Modulus KV
172 GPa
Shear Modulus GR
88 GPa
Bulk Modulus KR
172 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
172 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
VCo2Si (mp-20586) 0.0000 0.041 3
ZrAlCo2 (mp-3909) 0.0000 0.000 3
GaFeCo2 (mp-30551) 0.0000 0.000 3
CrInCo2 (mp-16735) 0.0000 0.221 3
CoCu2Sn (mp-12801) 0.0000 0.247 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
VGaFeCo (mp-1066581) 0.0000 0.028 4
LiMgSbPd (mp-10179) 0.0000 0.067 4
Na3As (mp-8860) 0.0000 0.045 2
Ca3In (mp-20581) 0.0000 0.065 2
TbMg3 (mp-7381) 0.0000 0.000 2
Cs3Sb (mp-10378) 0.0000 0.000 2
Ni3Sn (mp-11523) 0.0000 0.053 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Th (mp-11343) 0.0000 0.130 1
Ge (mp-998883) 0.0000 0.346 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Al Co Hf_pv
Final Energy/Atom
-7.5550 eV
Corrected Energy
-30.2199 eV
-30.2199 eV = -30.2199 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 110809
  • 57611
  • 606590
Submitted by
User remarks:
  • High pressure experimental phase
  • Aluminium cobalt hafnium (1/2/1)

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)