material

C

ID:

mp-998866

DOI:

10.17188/1317406


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
2.757 eV

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

Energy Above Hull / Atom
2.757 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
3.59 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
Pm3m [221]
Hall
-P 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]
NaCl (mp-22862) <1 1 1> <1 1 1> 0.000 168.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.005 153.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.006 40.8
LiF (mp-1138) <1 1 1> <1 1 1> 0.007 86.9
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.008 146.3
KCl (mp-23193) <1 1 1> <1 1 1> 0.009 70.6
Ag (mp-124) <1 1 0> <1 1 0> 0.010 48.8
GaSe (mp-1943) <0 0 1> <1 1 1> 0.013 38.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.016 21.7
KP(HO2)2 (mp-23959) <1 1 1> <1 0 0> 0.016 156.8
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.016 197.6
LaF3 (mp-905) <0 0 1> <1 1 1> 0.018 135.8
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.028 254.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.029 75.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.031 112.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.031 175.6
BN (mp-984) <0 0 1> <1 1 1> 0.034 5.4
SiC (mp-11714) <0 0 1> <1 0 0> 0.037 65.9
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.039 159.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.039 62.7
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.040 35.5
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.041 195.5
SiC (mp-7631) <0 0 1> <1 0 0> 0.042 65.9
BN (mp-984) <1 0 1> <1 1 0> 0.047 39.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.053 28.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.058 38.0
Au (mp-81) <1 1 0> <1 1 0> 0.059 48.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.059 38.0
LiNbO3 (mp-3731) <1 1 1> <1 0 0> 0.065 260.3
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.068 228.9
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.074 125.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.077 31.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.082 62.7
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.083 47.0
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.090 138.0
TiO2 (mp-390) <1 0 1> <1 0 0> 0.092 119.2
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.093 65.9
SiC (mp-11714) <1 1 1> <1 1 0> 0.093 164.1
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.100 47.0
YVO4 (mp-19133) <1 1 1> <1 0 0> 0.101 247.7
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.101 106.4
CaCO3 (mp-3953) <1 1 1> <1 1 1> 0.103 152.1
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.105 153.7
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.105 86.9
ZnO (mp-2133) <1 1 0> <1 1 0> 0.105 119.7
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.106 173.0
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.113 112.9
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.120 141.1
SiC (mp-7631) <1 0 0> <1 1 0> 0.124 93.1
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.126 56.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
374 309 309 0 0 0
309 374 309 0 0 0
309 309 374 0 0 0
0 0 0 398 0 0
0 0 0 0 398 0
0 0 0 0 0 398
Compliance Tensor Sij (10-12Pa-1)
10.6 -4.8 -4.8 0 0 0
-4.8 10.6 -4.8 0 0 0
-4.8 -4.8 10.6 0 0 0
0 0 0 2.5 0 0
0 0 0 0 2.5 0
0 0 0 0 0 2.5
Shear Modulus GV
252 GPa
Bulk Modulus KV
331 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
331 GPa
Shear Modulus GVRH
162 GPa
Bulk Modulus KVRH
331 GPa
Elastic Anisotropy
12.47
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
56
U Values
--
Pseudopotentials
VASP PAW: C
Final Energy/Atom
-6.4686 eV
Corrected Energy
-6.4686 eV
-6.4686 eV = -6.4686 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • test(0-10)
  • MP user submission

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)