material

H4C

ID:

mp-1021328

DOI:

10.17188/1351495


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
-0.377 eV

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

Energy Above Hull / Atom
0.000 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
0.43 g/cm3

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

Decomposes To
Stable
Band Gap
7.795 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
I43m [217]
Hall
I 4 2 3
Point Group
43m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.000 139.9
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.000 171.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.000 123.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.000 197.9
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.000 197.9
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.000 123.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 139.9
GaAs (mp-2534) <1 1 1> <1 1 1> 0.000 171.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.000 299.9
Ni (mp-23) <1 0 0> <1 0 0> 0.000 24.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.000 222.6
Ni (mp-23) <1 1 0> <1 1 0> 0.000 35.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.000 123.7
Ge (mp-32) <1 1 0> <1 1 0> 0.000 139.9
BN (mp-984) <1 0 0> <1 0 0> 0.000 272.1
GaN (mp-804) <0 0 1> <1 1 1> 0.000 171.4
Ge (mp-32) <1 1 1> <1 1 1> 0.000 171.4
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.000 173.2
C (mp-48) <1 0 0> <1 0 0> 0.000 272.1
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.000 173.2
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.000 299.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.000 279.9
Ag (mp-124) <1 0 0> <1 0 0> 0.000 222.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.000 123.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.001 222.6
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.001 314.8
InSb (mp-20012) <1 0 0> <1 0 0> 0.001 222.6
ZrO2 (mp-2858) <1 1 0> <1 1 0> 0.001 279.9
LiGaO2 (mp-5854) <1 1 1> <1 1 0> 0.001 279.9
Al (mp-134) <1 1 0> <1 1 0> 0.001 70.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.001 70.0
BN (mp-984) <0 0 1> <1 1 1> 0.001 171.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.001 222.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.001 279.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.001 321.6
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.001 279.9
ZnO (mp-2133) <0 0 1> <1 1 0> 0.001 139.9
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.001 98.9
C (mp-48) <0 0 1> <1 1 0> 0.001 104.9
AlN (mp-661) <1 0 0> <1 0 0> 0.001 123.7
Ni (mp-23) <1 1 1> <1 0 0> 0.001 173.2
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.001 139.9
Ag (mp-124) <1 1 1> <1 0 0> 0.001 148.4
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.001 197.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.001 123.7
Au (mp-81) <1 0 0> <1 0 0> 0.001 222.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.001 104.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.001 70.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.001 222.6
AlN (mp-661) <1 0 1> <1 0 0> 0.001 272.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 1 1 0 0 0
1 1 1 0 0 0
1 1 1 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
3979.7 -1821.6 -1821.6 0 0 0
-1821.6 3979.7 -1821.6 0 0 0
-1821.6 -1821.6 3979.7 0 0 0
0 0 0 891.4 0 0
0 0 0 0 891.4 0
0 0 0 0 0 891.4
Shear Modulus GV
1 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
0 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
13.31
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
H4BrN (mp-23675) 0.5096 0.000 3
H4BrN (mp-36248) 0.5074 0.012 3
H4IN (mp-643062) 0.4265 0.000 3
CCl3F (mp-23071) 0.5305 0.013 3
BNF8 (mp-4674) 0.5397 0.000 3
BP(IBr)3 (mp-567433) 0.5387 0.000 4
SiC(ClF)3 (mp-554491) 0.6253 0.313 4
KBCF6 (mp-559721) 0.6645 0.201 4
H4NClO4 (mp-698084) 0.6753 0.349 4
CsB(CF4)2 (mp-505375) 0.6777 0.289 4
SiI4 (mp-635441) 0.2857 0.000 2
TiCl4 (mp-30092) 0.2872 0.000 2
SiH4 (mp-23739) 0.2877 0.000 2
SiBr4 (mp-574086) 0.2858 0.000 2
CF4 (mp-1167) 0.2466 0.000 2
H24C8S(NO2)2 (mp-707249) 0.5775 0.142 5
H10C3NClO4 (mp-554570) 0.7210 0.586 5
H12C4NClO4 (mp-24767) 0.5597 0.554 5
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: H C
Final Energy/Atom
-4.8139 eV
Corrected Energy
-24.0693 eV
-24.0693 eV = -24.0693 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)