material

Hf2Al3C4

ID:

mp-570784

DOI:

10.17188/1272975


Tags: Hafnium aluminium carbide (2/3/4)

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
Non-magnetic
Formation Energy / Atom
-0.495 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
7.56 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/mmc [194]
Hall
-P 6c 2c
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]
TePb (mp-19717) <1 1 1> <0 0 1> 0.000 298.6
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.000 115.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.001 28.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.002 125.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.005 125.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.007 183.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.008 183.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.012 183.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.017 67.4
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.017 154.1
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.018 231.2
CdS (mp-672) <0 0 1> <0 0 1> 0.021 183.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.024 9.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.025 9.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.038 183.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.044 67.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.047 221.7
BN (mp-984) <0 0 1> <0 0 1> 0.048 38.5
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.049 125.2
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.051 211.9
InP (mp-20351) <1 1 1> <0 0 1> 0.052 183.0
GaN (mp-804) <0 0 1> <0 0 1> 0.054 115.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.059 154.1
Cu (mp-30) <1 1 1> <0 0 1> 0.059 67.4
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.059 115.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.059 308.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.060 154.1
GaAs (mp-2534) <1 0 0> <0 0 1> 0.061 231.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.062 231.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.063 308.3
Si (mp-149) <1 1 1> <0 0 1> 0.066 154.1
WS2 (mp-224) <0 0 1> <0 0 1> 0.072 115.6
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.073 115.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.074 96.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.074 67.4
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.085 260.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.090 96.3
Ge (mp-32) <1 0 0> <0 0 1> 0.090 231.2
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.107 269.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.117 240.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.147 86.7
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.160 269.7
Mg (mp-153) <0 0 1> <0 0 1> 0.164 115.6
AlN (mp-661) <1 0 0> <1 0 0> 0.168 221.7
C (mp-66) <1 0 0> <0 0 1> 0.171 202.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.192 67.4
Te2W (mp-22693) <0 1 0> <0 0 1> 0.194 269.7
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.196 183.0
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.209 183.0
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.210 77.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
418 118 90 0 0 0
118 418 90 0 0 0
90 90 351 0 0 0
0 0 0 169 0 0
0 0 0 0 169 0
0 0 0 0 0 150
Compliance Tensor Sij (10-12Pa-1)
2.7 -0.6 -0.5 0 0 0
-0.6 2.7 -0.5 0 0 0
-0.5 -0.5 3.1 0 0 0
0 0 0 5.9 0 0
0 0 0 0 5.9 0
0 0 0 0 0 6.7
Shear Modulus GV
157 GPa
Bulk Modulus KV
198 GPa
Shear Modulus GR
156 GPa
Bulk Modulus KR
196 GPa
Shear Modulus GVRH
156 GPa
Bulk Modulus KVRH
197 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.19

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Hf_pv Al C
Final Energy/Atom
-8.0562 eV
Corrected Energy
-145.0110 eV
-145.0110 eV = -145.0110 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161588

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)