material

C

ID:

mp-1018088

DOI:

10.17188/1350168


Material Details

Final Magnetic Moment
0.001 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
1.299 eV

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

Energy Above Hull / Atom
1.299 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
2.28 g/cm3

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

Decomposes To
C
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
I4132 [214]
Hall
I 4bd 2c 3
Point Group
432
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]
ZnO (mp-2133) <1 1 1> <1 0 0> -1.138 221.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> -1.072 323.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.967 238.1
YVO4 (mp-19133) <1 0 0> <1 1 1> -0.944 324.0
TbScO3 (mp-31119) <0 1 1> <1 1 0> -0.914 216.4
LaF3 (mp-905) <1 1 1> <1 1 1> -0.832 206.2
DyScO3 (mp-31120) <0 1 1> <1 1 0> -0.793 216.4
LiTaO3 (mp-3666) <1 1 1> <1 0 0> -0.728 255.1
DyScO3 (mp-31120) <1 0 0> <1 0 0> -0.717 136.0
Te2W (mp-22693) <0 1 0> <1 1 0> -0.675 216.4
ZnO (mp-2133) <0 0 1> <1 0 0> -0.653 85.0
GdScO3 (mp-5690) <1 1 0> <1 1 0> -0.593 192.4
GaN (mp-804) <1 0 1> <1 1 0> -0.592 168.3
LaF3 (mp-905) <1 0 0> <1 1 0> -0.591 216.4
TbScO3 (mp-31119) <1 0 0> <1 0 0> -0.588 136.0
LaAlO3 (mp-2920) <1 1 1> <1 0 0> -0.557 255.1
LiNbO3 (mp-3731) <1 1 0> <1 0 0> -0.547 255.1
BaTiO3 (mp-5986) <1 1 0> <1 1 0> -0.541 24.0
Ni (mp-23) <1 0 0> <1 1 1> -0.510 147.3
ZnO (mp-2133) <1 0 0> <1 1 0> -0.503 264.5
ZnO (mp-2133) <1 0 1> <1 1 0> -0.445 120.2
SiO2 (mp-6930) <1 1 0> <1 0 0> -0.440 289.1
ZnO (mp-2133) <1 1 0> <1 1 0> -0.425 120.2
ZrO2 (mp-2858) <1 0 -1> <1 0 0> -0.417 289.1
MoSe2 (mp-1634) <1 1 1> <1 1 1> -0.389 88.4
AlN (mp-661) <1 0 0> <1 0 0> -0.378 204.1
ZrO2 (mp-2858) <0 1 1> <1 1 0> -0.375 312.6
WS2 (mp-224) <0 0 1> <1 0 0> -0.369 238.1
MoS2 (mp-1434) <0 0 1> <1 0 0> -0.369 238.1
Mg (mp-153) <0 0 1> <1 0 0> -0.355 238.1
YAlO3 (mp-3792) <1 0 1> <1 0 0> -0.355 340.1
Al2O3 (mp-1143) <1 0 0> <1 1 0> -0.345 192.4
MoSe2 (mp-1634) <1 0 1> <1 1 0> -0.335 312.6
SiO2 (mp-6930) <1 0 0> <1 1 0> -0.293 216.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> -0.253 357.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> -0.218 17.0
SiC (mp-11714) <1 1 1> <1 0 0> -0.179 323.1
LiGaO2 (mp-5854) <0 1 0> <1 1 1> -0.179 265.1
Ga2O3 (mp-886) <1 1 0> <1 0 0> -0.167 221.1
TeO2 (mp-2125) <0 0 1> <1 1 0> -0.167 96.2
LiTaO3 (mp-3666) <1 1 0> <1 0 0> -0.158 255.1
AlN (mp-661) <1 1 0> <1 1 0> -0.139 216.4
GaN (mp-804) <1 0 0> <1 1 0> -0.126 264.5
InP (mp-20351) <1 1 1> <1 0 0> -0.124 306.1
CdS (mp-672) <1 1 0> <1 1 1> -0.113 353.4
Bi2Se3 (mp-541837) <1 0 1> <1 0 0> -0.112 255.1
BN (mp-984) <1 1 0> <1 1 1> -0.094 265.1
ZnSe (mp-1190) <1 1 1> <1 0 0> -0.093 170.1
MoSe2 (mp-1634) <1 1 0> <1 1 0> -0.090 264.5
CdWO4 (mp-19387) <1 1 0> <1 0 0> -0.080 204.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
210 278 278 0 0 0
278 210 278 0 0 0
278 278 210 0 0 0
0 0 0 -173 0 0
0 0 0 0 -173 0
0 0 0 0 0 -173
Compliance Tensor Sij (10-12Pa-1)
-9.4 5.4 5.4 0 0 0
5.4 -9.4 5.4 0 0 0
5.4 5.4 -9.4 0 0 0
0 0 0 -5.8 0 0
0 0 0 0 -5.8 0
0 0 0 0 0 -5.8
Shear Modulus GV
-118 GPa
Bulk Modulus KV
255 GPa
Shear Modulus GR
-66 GPa
Bulk Modulus KR
255 GPa
Shear Modulus GVRH
-92 GPa
Bulk Modulus KVRH
255 GPa
Elastic Anisotropy
3.97
Poisson's Ratio
0.70

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
14
U Values
--
Pseudopotentials
VASP PAW: C
Final Energy/Atom
-7.9261 eV
Corrected Energy
-31.7044 eV
-31.7044 eV = -31.7044 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)