material

HC

ID:

mp-995197

DOI:

10.17188/1317022


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
-0.127 eV

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

Energy Above Hull / Atom
0.109 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
1.16 g/cm3

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

Decomposes To
H4C + C
Band Gap
3.557 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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) <1 0 1> <1 0 -1> 139.9
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 155.0
ZnO (mp-2133) <1 0 0> <1 0 -1> 69.9
TiO2 (mp-2657) <0 0 1> <0 1 0> 196.0
C (mp-48) <0 0 1> <0 1 0> 84.0
ZrO2 (mp-2858) <0 1 0> <1 0 1> 278.0
InP (mp-20351) <1 1 0> <0 1 0> 252.0
MgO (mp-1265) <1 1 0> <0 0 1> 127.6
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 290.4
GaN (mp-804) <1 1 0> <1 1 1> 290.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 255.1
SiC (mp-8062) <1 0 0> <0 1 1> 209.0
Ni (mp-23) <1 0 0> <1 0 1> 185.4
CdWO4 (mp-19387) <1 1 0> <1 1 1> 290.4
ZnO (mp-2133) <1 0 1> <0 0 1> 255.1
TePb (mp-19717) <1 1 0> <0 1 0> 308.0
WSe2 (mp-1821) <0 0 1> <1 0 0> 155.0
MoSe2 (mp-1634) <0 0 1> <1 0 0> 155.0
Te2W (mp-22693) <0 0 1> <0 1 0> 112.0
TeO2 (mp-2125) <0 0 1> <0 1 0> 196.0
SiC (mp-11714) <0 0 1> <0 1 0> 224.0
ZrO2 (mp-2858) <1 0 1> <1 0 0> 258.4
Mg (mp-153) <1 0 1> <0 1 1> 209.0
ZnSe (mp-1190) <1 1 0> <0 1 0> 140.0
DyScO3 (mp-31120) <1 0 0> <0 1 0> 140.0
SiC (mp-7631) <0 0 1> <0 1 0> 224.0
LaF3 (mp-905) <1 0 0> <0 0 1> 318.9
ZrO2 (mp-2858) <0 0 1> <1 0 1> 278.0
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 176.3
TeO2 (mp-2125) <1 0 1> <1 0 0> 155.0
AlN (mp-661) <1 1 1> <1 1 -1> 226.0
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 206.7
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 206.7
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 278.0
CdWO4 (mp-19387) <0 0 1> <0 1 1> 278.6
PbS (mp-21276) <1 0 0> <0 1 0> 252.0
GaSe (mp-1943) <1 0 0> <1 0 0> 206.7
GaN (mp-804) <1 0 1> <0 1 1> 209.0
YVO4 (mp-19133) <1 0 0> <1 1 0> 235.1
BaF2 (mp-1029) <1 0 0> <1 0 1> 278.0
Mg (mp-153) <1 1 1> <0 1 0> 308.0
BaF2 (mp-1029) <1 1 0> <1 0 1> 278.0
GaAs (mp-2534) <1 1 0> <0 1 0> 140.0
MgO (mp-1265) <1 1 1> <0 0 1> 63.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 191.4
Te2Mo (mp-602) <0 0 1> <1 0 0> 258.4
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 127.6
GaN (mp-804) <0 0 1> <1 0 0> 206.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 191.4
MoS2 (mp-1434) <1 0 0> <1 0 0> 206.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
83 2 25 0 41 0
2 7 1 0 -1 0
25 1 10 0 11 0
0 0 0 1 0 -0
41 -1 11 0 22 0
0 0 0 -0 0 1
Compliance Tensor Sij (10-12Pa-1)
892.2 -184.8 -825.6 0 -1255.4 0
-184.8 191.6 131 0 283.7 0
-825.6 131 984.2 0 1050.6 0
0 0 0 1306.4 0 217.7
-1255.4 283.7 1050.6 0 1867.5 0
0 0 0 217.7 0 1588.3
Shear Modulus GV
10 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
82.04
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Pb3NO6 (mp-867984) 0.6549 0.110 3
H4C5O2 (mp-995218) 0.6477 0.236 3
Si3H9N (mp-24026) 0.6450 0.019 3
H4N2O3 (mp-707104) 0.6891 0.160 3
H13(C5N)2 (mp-605048) 0.6406 0.145 3
H8C3N2O (mp-559139) 0.4045 0.091 4
H7C(NO)3 (mp-557248) 0.4991 0.393 4
H5C2NO (mp-697242) 0.4214 0.054 4
H8C3SN2 (mp-600371) 0.4329 0.094 4
H8C3SeN2 (mp-600366) 0.4760 0.114 4
Cr3N4 (mp-1016071) 0.7266 0.538 2
C2F (mp-683965) 0.6981 0.241 2
C7F3 (mp-645316) 0.7440 0.254 2
CF2 (mp-559432) 0.5987 0.246 2
C13Cl3 (mp-646059) 0.6933 0.232 2
BH6CN3F4 (mp-862539) 0.5903 0.000 5
ReH6CN3O4 (mp-974606) 0.5230 0.006 5
H6CN3ClO (mp-23909) 0.6177 0.093 5
H6CSBrN3 (mp-703380) 0.4890 0.116 5
ZnH12C2(N3Cl2)2 (mp-707960) 0.5653 0.000 5
ZnPH7C2N4O5 (mp-699466) 0.6396 0.000 6
ZnH16C6S2(N2Cl)2 (mp-722401) 0.6333 0.118 6
ZnH12C2S2(N3O4)2 (mp-696851) 0.5991 0.018 6
P2H6C5N2Cl4O (mp-605047) 0.6342 0.402 6
ZnH8C2N4(ClO)2 (mp-24664) 0.5620 0.000 6
H8AuC2S2N4ClO4 (mp-721059) 0.6134 0.403 7
H16AuC6S2N4ClO4 (mp-705526) 0.6701 0.377 7
PH9C3S2NClO4 (mp-559704) 0.5751 0.340 7
PH6C2S2N(ClO2)2 (mp-555563) 0.6294 0.344 7
NaPH5C2SN3O4 (mp-696989) 0.7282 0.065 7
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
-6.3589 eV
Corrected Energy
-101.7431 eV
-101.7431 eV = -101.7431 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation

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)