material

Zr2AlC

ID:

mp-3886

DOI:

10.17188/1207575


Tags: Zirconium aluminium carbide (2/1/1)

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
-0.645 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.011 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
5.24 g/cm3

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

Decomposes To
Zr4Al3 + Zr2Al3 + Zr10C9
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]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 182.5
PbSe (mp-2201) <1 1 1> <0 0 1> 0.001 67.2
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.002 124.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.003 9.6
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.004 9.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.004 28.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.009 297.8
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.009 115.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.009 182.5
GaSb (mp-1156) <1 1 1> <0 0 1> 0.012 67.2
BN (mp-984) <0 0 1> <0 0 1> 0.014 38.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.024 124.9
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.027 153.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.028 115.3
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.028 115.3
CdSe (mp-2691) <1 1 1> <0 0 1> 0.028 67.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.038 182.5
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.046 230.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.047 96.1
CdS (mp-672) <0 0 1> <0 0 1> 0.051 182.5
MoSe2 (mp-1634) <1 1 0> <0 0 1> 0.053 268.9
TeO2 (mp-2125) <1 0 0> <0 0 1> 0.055 211.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.057 307.4
InSb (mp-20012) <1 0 0> <0 0 1> 0.061 307.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.069 153.7
C (mp-48) <1 0 0> <1 0 1> 0.080 248.0
Mg (mp-153) <0 0 1> <0 0 1> 0.087 115.3
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.089 124.9
InP (mp-20351) <1 1 1> <0 0 1> 0.093 182.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.095 115.3
GaN (mp-804) <0 0 1> <0 0 1> 0.095 115.3
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.099 168.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.101 153.7
Cu (mp-30) <1 1 1> <0 0 1> 0.101 67.2
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.106 96.1
Si (mp-149) <1 1 1> <0 0 1> 0.110 153.7
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.116 259.3
C (mp-66) <1 1 1> <0 0 1> 0.139 67.2
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.159 240.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.164 67.2
WS2 (mp-224) <1 1 1> <0 0 1> 0.166 240.1
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.172 182.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.186 38.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.189 67.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.191 259.3
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.193 182.5
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.199 326.6
Te2W (mp-22693) <0 1 0> <0 0 1> 0.200 268.9
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.217 268.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.217 67.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
259 64 62 0 0 0
64 259 62 0 0 0
62 62 224 0 0 0
0 0 0 84 0 0
0 0 0 0 84 0
0 0 0 0 0 98
Compliance Tensor Sij (10-12Pa-1)
4.3 -0.8 -1 0 0 0
-0.8 4.3 -1 0 0 0
-1 -1 5 0 0 0
0 0 0 11.9 0 0
0 0 0 0 11.9 0
0 0 0 0 0 10.2
Shear Modulus GV
90 GPa
Bulk Modulus KV
124 GPa
Shear Modulus GR
90 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
90 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.21

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: C Al Zr_sv
Final Energy/Atom
-8.1633 eV
Corrected Energy
-65.3060 eV
-65.3060 eV = -65.3060 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 157761
  • 157762

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)