material

Zr2Al4C5

ID:

mp-571419

DOI:

10.17188/1276248


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
-0.336 eV

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

Energy Above Hull / Atom
0.051 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
4.34 g/cm3

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

Decomposes To
Al4C3 + C + Zr2Al3C4
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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.000 68.6
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.000 68.6
C (mp-48) <0 0 1> <0 0 1> 0.001 68.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.005 303.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.009 68.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.011 303.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.022 156.8
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.028 274.4
PbS (mp-21276) <1 1 1> <0 0 1> 0.031 186.2
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.048 343.0
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.065 156.8
Si (mp-149) <1 1 1> <0 0 1> 0.071 156.8
Cu (mp-30) <1 1 1> <0 0 1> 0.079 68.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.079 156.8
GaN (mp-804) <0 0 1> <0 0 1> 0.084 117.6
InP (mp-20351) <1 1 1> <0 0 1> 0.087 186.2
C (mp-66) <1 0 0> <0 0 1> 0.089 205.8
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.089 264.6
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.090 127.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.109 245.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.126 117.6
CdS (mp-672) <0 0 1> <0 0 1> 0.139 186.2
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.152 88.2
BN (mp-984) <1 0 1> <0 0 1> 0.160 284.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.164 186.2
C (mp-48) <1 1 0> <0 0 1> 0.173 235.2
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.174 264.6
PbSe (mp-2201) <1 1 0> <0 0 1> 0.194 274.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.194 343.0
Ge (mp-32) <1 1 0> <0 0 1> 0.196 235.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.197 127.4
GaSb (mp-1156) <1 1 0> <0 0 1> 0.201 274.4
LiF (mp-1138) <1 1 0> <0 0 1> 0.204 117.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.210 343.0
CdSe (mp-2691) <1 1 0> <0 0 1> 0.215 274.4
GaAs (mp-2534) <1 1 0> <0 0 1> 0.222 235.2
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.224 78.4
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.227 245.0
Cu (mp-30) <1 1 0> <0 0 1> 0.241 147.0
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.243 186.2
InSb (mp-20012) <1 1 0> <0 0 1> 0.250 313.6
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.252 254.8
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.254 117.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.254 303.8
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.256 235.2
MoSe2 (mp-1634) <1 0 0> <0 0 1> 0.259 156.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.260 196.0
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.266 98.0
CdTe (mp-406) <1 1 0> <0 0 1> 0.268 313.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.283 29.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
366 117 80 4 -0 0
117 366 80 -4 -0 0
80 80 363 -0 -0 -0
4 -4 -0 121 -0 -0
-0 -0 -0 -0 121 4
0 0 -0 -0 4 124
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.9 -0.5 -0.1 0 0
-0.9 3.1 -0.5 0.1 0 0
-0.5 -0.5 3 0 0 0
-0.1 0.1 0 8.3 0 0
0 0 0 0 8.3 -0.3
0 0 0 0 -0.3 8.1
Shear Modulus GV
128 GPa
Bulk Modulus KV
183 GPa
Shear Modulus GR
127 GPa
Bulk Modulus KR
183 GPa
Shear Modulus GVRH
127 GPa
Bulk Modulus KVRH
183 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Al C
Final Energy/Atom
-7.4469 eV
Corrected Energy
-81.9154 eV
-81.9154 eV = -81.9154 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)