material

ZrC

ID:

mp-2795

DOI:

10.17188/1202103


Tags: Zirconium carbide (1/1) Zirconium carbide - B1 Zirconium carbide (1/1) - B1 Zirconium carbide

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
-0.807 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
6.50 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]
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.001 154.6
C (mp-66) <1 1 1> <1 1 1> 0.004 154.6
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.010 116.0
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.010 94.7
LiF (mp-1138) <1 1 1> <1 1 1> 0.017 116.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.017 94.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.017 290.2
GaN (mp-804) <0 0 1> <1 1 1> 0.020 116.0
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.023 154.6
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.023 126.3
Si (mp-149) <1 1 1> <1 1 1> 0.028 154.6
Si (mp-149) <1 1 0> <1 1 0> 0.028 126.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.029 200.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.042 111.6
InP (mp-20351) <1 0 0> <1 0 0> 0.047 178.6
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.050 315.6
PbSe (mp-2201) <1 1 1> <1 1 1> 0.060 270.6
Ni (mp-23) <1 0 0> <1 0 0> 0.065 111.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.070 284.1
Ge (mp-32) <1 1 0> <1 1 0> 0.072 94.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.073 284.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.073 38.7
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.074 38.7
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.082 252.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.097 178.6
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.099 193.3
GaSb (mp-1156) <1 1 1> <1 1 1> 0.107 270.6
BN (mp-984) <0 0 1> <1 1 1> 0.115 38.7
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.128 270.6
Ni (mp-23) <1 1 0> <1 1 0> 0.132 189.4
GdScO3 (mp-5690) <0 0 1> <1 1 1> 0.135 193.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.147 252.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.153 116.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.154 116.0
CdSe (mp-2691) <1 1 1> <1 1 1> 0.154 270.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.160 347.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.164 154.6
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 0.167 126.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.172 94.7
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.183 221.0
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.184 111.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.188 22.3
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.230 267.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.230 63.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.235 44.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.248 89.3
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.249 133.9
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.255 94.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.272 63.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.275 126.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
453 105 105 0 0 0
105 453 105 0 0 0
105 105 453 0 0 0
0 0 0 150 0 0
0 0 0 0 150 0
0 0 0 0 0 150
Compliance Tensor Sij (10-12Pa-1)
2.4 -0.5 -0.5 0 0 0
-0.5 2.4 -0.5 0 0 0
-0.5 -0.5 2.4 0 0 0
0 0 0 6.7 0 0
0 0 0 0 6.7 0
0 0 0 0 0 6.7
Shear Modulus GV
159 GPa
Bulk Modulus KV
221 GPa
Shear Modulus GR
159 GPa
Bulk Modulus KR
221 GPa
Shear Modulus GVRH
159 GPa
Bulk Modulus KVRH
221 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
60
U Values
--
Pseudopotentials
VASP PAW: C Zr_sv
Final Energy/Atom
-9.6940 eV
Corrected Energy
-19.3880 eV
-19.3880 eV = -19.3880 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 159874
  • 619147
  • 619148
  • 619149
  • 619150
  • 619151
  • 619152
  • 619153
  • 619154
  • 619155
  • 619156
  • 619157
  • 619158
  • 619159
  • 619160
  • 619162
  • 619163
  • 181788
  • 658333
  • 619166
  • 619169
  • 619170
  • 619171
  • 619172
  • 619173
  • 619174
  • 619175
  • 619177
  • 619178
  • 619179
  • 600759
  • 44730
  • 26954
  • 44495
  • 658395
  • 181092
  • 181093
  • 181094
  • 180599
  • 22264
  • 181141

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)