material

C

ID:

mp-569567

DOI:

10.17188/1275158


Tags: Carbon Diamond 21R

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
0.174 eV

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

Energy Above Hull / Atom
0.174 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
3.49 g/cm3

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

Decomposes To
C
Band Gap
4.428 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%)

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> <0 0 1> 0.000 22.1
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 171.3
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.001 66.3
C (mp-66) <1 1 1> <0 0 1> 0.002 22.1
InAs (mp-20305) <1 1 1> <0 0 1> 0.004 66.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.011 171.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.013 116.0
Mg (mp-153) <0 0 1> <0 0 1> 0.013 105.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.028 237.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.029 116.0
CdS (mp-672) <1 0 1> <0 0 1> 0.053 292.8
Ge (mp-32) <1 1 1> <0 0 1> 0.063 171.3
BN (mp-984) <1 0 1> <0 0 1> 0.066 60.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.068 105.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.069 105.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.078 66.3
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.082 38.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.084 38.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.088 298.4
AlN (mp-661) <1 0 0> <0 0 1> 0.098 110.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.102 116.0
CsI (mp-614603) <1 0 0> <0 0 1> 0.104 309.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.110 198.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.111 309.4
GaSb (mp-1156) <1 1 1> <0 0 1> 0.120 66.3
BN (mp-984) <0 0 1> <0 0 1> 0.126 5.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.145 193.4
Te2W (mp-22693) <1 0 0> <0 0 1> 0.166 193.4
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.168 193.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.170 138.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.178 22.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.185 265.2
PbSe (mp-2201) <1 1 1> <0 0 1> 0.186 66.3
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.189 248.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.197 138.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.198 71.8
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.199 105.0
SiC (mp-11714) <1 0 0> <0 0 1> 0.204 221.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.207 265.2
KCl (mp-23193) <1 1 1> <0 0 1> 0.212 71.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.234 105.0
GaP (mp-2490) <1 1 0> <0 0 1> 0.234 298.4
Ga2O3 (mp-886) <1 1 1> <0 0 1> 0.251 254.2
Si (mp-149) <1 1 0> <0 0 1> 0.252 298.4
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.253 105.0
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.254 143.7
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.256 243.1
C (mp-66) <1 0 0> <0 0 1> 0.259 88.4
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.260 298.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.280 132.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1159 97 46 7 0 0
97 1159 46 -7 0 0
46 46 1218 -0 0 0
7 -7 -0 483 0 0
0 0 0 0 483 7
0 0 0 0 7 531
Compliance Tensor Sij (10-12Pa-1)
0.9 -0.1 0 0 0 0
-0.1 0.9 0 0 0 0
0 0 0.8 0 0 0
0 0 0 2.1 0 0
0 0 0 0 2.1 0
0 0 0 0 0 1.9
Shear Modulus GV
522 GPa
Bulk Modulus KV
435 GPa
Shear Modulus GR
520 GPa
Bulk Modulus KR
435 GPa
Shear Modulus GVRH
521 GPa
Bulk Modulus KVRH
435 GPa
Elastic Anisotropy
0.03
Poisson's Ratio
0.07

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CoSi(CuS2)2 (mp-11769) 0.0877 0.074 4
MnAg2GeTe4 (mp-1025568) 0.1095 0.007 4
FeSi(CuSe2)2 (mp-1025510) 0.0883 0.055 4
FeCu2GeS4 (mp-22053) 0.0882 0.041 4
CoCu2GeS4 (mp-6498) 0.0848 0.061 4
SiC (mp-582034) 0.0064 0.000 2
SiC (mp-567505) 0.0060 0.000 2
ZnS (mp-556950) 0.0064 0.001 2
SiC (mp-9947) 0.0065 0.003 2
ZnS (mp-556392) 0.0067 0.001 2
BeSiN2 (mp-15704) 0.0773 0.001 3
InAgTe2 (mp-22386) 0.0799 0.000 3
ZnGeP2 (mp-4524) 0.0796 0.000 3
GaCuSe2 (mp-4840) 0.0795 0.000 3
FeCuS2 (mp-640073) 0.0789 0.111 3
C (mp-611426) 0.0195 0.145 1
C (mp-66) 0.0912 0.136 1
C (mp-616440) 0.0061 0.141 1
C (mp-569517) 0.0100 0.145 1
C (mp-611448) 0.0059 0.142 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: C
Final Energy/Atom
-9.0511 eV
Corrected Energy
-126.7149 eV
-126.7149 eV = -126.7149 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 66470

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)