material

C

ID:

mp-937760

DOI:

10.17188/1272622


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
0.002 eV

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

Energy Above Hull / Atom
0.002 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
1.90 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
Fmmm [69]
Hall
-F 2 2
Point Group
mmm
Crystal System
orthorhombic

X-Ray Diffraction

    Select radiation source:
  • 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 232.1
GaTe (mp-542812) <0 0 1> <0 0 1> 158.3
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 137.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 137.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 84.4
ZnO (mp-2133) <1 1 1> <1 0 1> 285.7
C (mp-48) <0 0 1> <0 0 1> 10.6
KCl (mp-23193) <1 0 0> <0 1 1> 245.8
TiO2 (mp-2657) <0 0 1> <0 1 0> 216.6
CdWO4 (mp-19387) <1 0 1> <0 1 0> 177.3
CsI (mp-614603) <1 1 0> <0 1 0> 177.3
NaCl (mp-22862) <1 1 0> <1 0 0> 136.5
C (mp-48) <1 0 0> <0 1 0> 19.7
C (mp-48) <1 1 0> <1 0 0> 34.1
C (mp-48) <1 0 1> <1 1 1> 40.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 137.2
ZnO (mp-2133) <1 0 0> <0 1 0> 137.9
Te2W (mp-22693) <1 0 1> <1 1 0> 197.0
TbScO3 (mp-31119) <0 1 1> <0 1 0> 157.6
TeO2 (mp-2125) <0 0 1> <0 1 0> 256.0
TePb (mp-19717) <1 0 0> <0 1 0> 216.6
Fe3O4 (mp-19306) <1 0 0> <1 0 1> 71.4
PbS (mp-21276) <1 1 0> <1 1 1> 203.9
Al (mp-134) <1 1 1> <0 0 1> 84.4
ZrO2 (mp-2858) <1 0 0> <1 0 1> 142.8
LiF (mp-1138) <1 1 0> <0 1 0> 137.9
GdScO3 (mp-5690) <0 0 1> <0 1 0> 256.0
SiC (mp-11714) <0 0 1> <0 1 0> 98.5
DyScO3 (mp-31120) <0 1 1> <0 1 0> 157.6
SiC (mp-7631) <0 0 1> <0 1 0> 98.5
SiC (mp-8062) <1 1 1> <0 0 1> 200.5
Te2Mo (mp-602) <1 0 0> <0 0 1> 274.3
TeO2 (mp-2125) <1 1 0> <0 1 0> 98.5
MgO (mp-1265) <1 0 0> <1 0 1> 35.7
TiO2 (mp-390) <0 0 1> <1 0 1> 71.4
CaF2 (mp-2741) <1 1 1> <0 1 0> 216.6
InP (mp-20351) <1 1 0> <1 1 1> 203.9
ZrO2 (mp-2858) <1 1 1> <0 1 1> 201.1
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 285.5
TiO2 (mp-2657) <1 0 1> <0 1 1> 156.4
Mg (mp-153) <1 1 1> <0 0 1> 211.0
TePb (mp-19717) <1 1 0> <0 1 1> 178.7
Mg (mp-153) <1 0 1> <0 1 1> 111.7
GdScO3 (mp-5690) <0 1 0> <0 1 0> 177.3
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 157.6
GaP (mp-2490) <1 1 1> <0 1 0> 216.6
CdTe (mp-406) <1 0 0> <0 1 0> 216.6
CaF2 (mp-2741) <1 1 0> <0 1 0> 177.3
Cu (mp-30) <1 1 1> <0 0 1> 137.2
TePb (mp-19717) <1 1 1> <0 1 1> 290.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
890 -1 152 0 0 0
-1 6 -1 0 0 0
152 -1 888 0 0 0
0 0 0 2 0 0
0 0 0 0 363 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
1.2 0.2 -0.2 0 0 0
0.2 166.4 0.1 0 0 0
-0.2 0.1 1.2 0 0 0
0 0 0 409.1 0 0
0 0 0 0 2.8 0
0 0 0 0 0 1003
Shear Modulus GV
182 GPa
Bulk Modulus KV
232 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
6 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
119 GPa
Elastic Anisotropy
331.86
Poisson's Ratio
0.19

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
B3C10N3 (mp-642462) 0.2189 0.583 3
BN (mp-629015) 0.1654 0.004 2
GaN (mp-1007824) 0.2264 0.355 2
BN (mp-685145) 0.0920 0.006 2
BN (mp-7991) 0.1220 0.000 2
BN (mp-604884) 0.1817 0.005 2
C (mp-568286) 0.0531 0.006 1
C (mp-990448) 0.1566 0.002 1
C (mp-48) 0.1154 0.000 1
C (mp-568363) 0.0862 0.002 1
C (mp-1018088) 0.0994 1.298 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
None
U Values
--
Pseudopotentials
VASP PAW: C
Final Energy/Atom
-9.2218 eV
Corrected Energy
-18.4436 eV
-18.4436 eV = -18.4436 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)