material

C

ID:

mp-1008374

DOI:

10.17188/1325033


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
0.437 eV

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

Energy Above Hull / Atom
0.437 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
3.01 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
Cmmm [65]
Hall
-C 2 2
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material
  • 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]
AlN (mp-661) <1 0 0> <1 0 0> 0.005 78.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.006 211.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.006 126.8
AlN (mp-661) <0 0 1> <0 0 1> 0.009 42.3
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.011 237.5
AlN (mp-661) <1 1 0> <0 1 0> 0.013 27.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.015 105.6
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.021 84.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.025 211.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.029 211.3
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.035 108.6
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.041 230.8
CdS (mp-672) <1 1 1> <0 1 0> 0.045 156.1
GaP (mp-2490) <1 1 1> <0 0 1> 0.046 105.6
TiO2 (mp-390) <1 1 1> <0 1 0> 0.055 54.3
ZnO (mp-2133) <0 0 1> <0 1 1> 0.063 177.5
TeO2 (mp-2125) <1 0 0> <0 1 0> 0.070 210.4
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.080 183.2
GdScO3 (mp-5690) <1 1 1> <0 1 0> 0.097 217.2
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.104 166.3
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.107 169.0
Ag (mp-124) <1 1 0> <1 1 0> 0.109 145.5
GaN (mp-804) <0 0 1> <0 1 0> 0.116 196.8
MgAl2O4 (mp-3536) <1 0 0> <0 1 1> 0.129 66.6
TePb (mp-19717) <1 0 0> <0 1 0> 0.130 217.2
GaTe (mp-542812) <0 1 0> <0 1 0> 0.131 190.0
LiF (mp-1138) <1 0 0> <0 1 1> 0.133 66.6
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.134 115.4
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.135 157.2
CdTe (mp-406) <1 0 0> <0 1 0> 0.141 217.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.147 169.0
LiGaO2 (mp-5854) <1 0 1> <0 1 1> 0.147 44.4
C (mp-66) <1 1 0> <0 1 0> 0.148 54.3
MoSe2 (mp-1634) <1 1 0> <0 1 0> 0.152 88.2
AlN (mp-661) <1 1 1> <0 0 1> 0.154 84.5
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.155 257.9
InSb (mp-20012) <1 0 0> <0 1 0> 0.164 217.2
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.164 166.3
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.167 216.1
Ge (mp-32) <1 0 0> <0 1 1> 0.169 66.6
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.175 42.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 0> 0.178 162.9
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.178 137.5
GaTe (mp-542812) <1 0 0> <0 1 0> 0.179 135.7
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.187 244.3
SiC (mp-7631) <1 1 0> <0 1 0> 0.192 81.4
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.200 257.9
CaCO3 (mp-3953) <1 0 1> <0 1 0> 0.205 271.5
SiC (mp-11714) <1 1 0> <0 1 0> 0.213 54.3
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.222 244.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
494 27 14 0 0 0
27 1102 170 0 0 0
14 170 1134 0 0 0
0 0 0 500 0 0
0 0 0 0 117 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
2 0 0 0 0 0
0 0.9 -0.1 0 0 0
0 -0.1 0.9 0 0 0
0 0 0 2 0 0
0 0 0 0 8.5 0
0 0 0 0 0 18.2
Shear Modulus GV
302 GPa
Bulk Modulus KV
350 GPa
Shear Modulus GR
147 GPa
Bulk Modulus KR
290 GPa
Shear Modulus GVRH
224 GPa
Bulk Modulus KVRH
320 GPa
Elastic Anisotropy
5.52
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
96
U Values
--
Pseudopotentials
VASP PAW: C
Final Energy/Atom
-8.7882 eV
Corrected Energy
-35.1528 eV
-35.1528 eV = -35.1528 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)