material

H2

ID:

mp-850274

DOI:

10.17188/1308631

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

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
0.000 eV

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

Energy Above Hull / Atom
< 0.001 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
0.15 g/cm3

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

Decomposes To
H2
Band Gap
8.743 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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%)

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]
AlN (mp-661) <0 0 1> <0 0 1> 159.1
AlN (mp-661) <1 0 0> <0 0 1> 79.5
AlN (mp-661) <1 1 0> <1 0 1> 54.7
AlN (mp-661) <1 1 1> <1 0 0> 112.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 198.8
AlN (mp-661) <1 0 1> <0 0 1> 198.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 119.3
CeO2 (mp-20194) <1 1 0> <1 0 1> 164.1
GaAs (mp-2534) <1 0 0> <0 0 1> 66.3
BaF2 (mp-1029) <1 0 0> <1 1 0> 230.2
BaF2 (mp-1029) <1 1 0> <1 0 0> 112.7
BaF2 (mp-1029) <1 1 1> <1 0 1> 273.5
GaAs (mp-2534) <1 1 0> <0 0 1> 331.4
GaAs (mp-2534) <1 1 1> <1 1 0> 283.3
GaN (mp-804) <0 0 1> <0 0 1> 172.3
GaN (mp-804) <1 1 0> <1 1 1> 88.5
GaN (mp-804) <1 1 1> <0 0 1> 119.3
SiO2 (mp-6930) <1 0 0> <1 0 1> 54.7
SiO2 (mp-6930) <1 0 1> <1 0 0> 100.2
SiO2 (mp-6930) <1 1 0> <1 0 0> 187.8
GaN (mp-804) <1 0 0> <1 1 1> 177.0
GaN (mp-804) <1 0 1> <1 1 1> 154.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 66.3
SiO2 (mp-6930) <1 1 1> <1 1 1> 154.8
KCl (mp-23193) <1 0 0> <0 0 1> 172.3
KCl (mp-23193) <1 1 0> <1 0 0> 112.7
DyScO3 (mp-31120) <0 0 1> <1 0 0> 62.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 212.9
DyScO3 (mp-31120) <1 0 0> <1 0 0> 225.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 66.3
DyScO3 (mp-31120) <1 1 1> <0 0 1> 212.1
DyScO3 (mp-31120) <0 1 0> <0 0 1> 132.6
DyScO3 (mp-31120) <1 0 1> <1 0 0> 212.9
InAs (mp-20305) <1 1 1> <1 1 0> 194.8
InAs (mp-20305) <1 0 0> <1 1 1> 110.6
InAs (mp-20305) <1 1 0> <1 0 0> 112.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 66.3
ZnSe (mp-1190) <1 1 0> <0 0 1> 331.4
ZnSe (mp-1190) <1 1 1> <1 1 0> 283.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 66.3
KTaO3 (mp-3614) <1 1 0> <1 0 0> 137.7
KTaO3 (mp-3614) <1 1 1> <1 0 1> 145.9
CdS (mp-672) <0 0 1> <1 0 0> 75.1
CdS (mp-672) <1 0 0> <1 1 0> 141.7
CdS (mp-672) <1 0 1> <1 0 0> 162.8
CdS (mp-672) <1 1 0> <1 0 0> 50.1
CdS (mp-672) <1 1 1> <0 0 1> 53.0
LiF (mp-1138) <1 1 0> <1 1 0> 70.8
LiF (mp-1138) <1 1 1> <1 0 1> 145.9
LiF (mp-1138) <1 0 0> <0 0 1> 66.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-7 -2 -2 0 0 0
-2 1 1 0 0 0
-2 1 1 0 0 0
0 0 0 1 0 0
0 0 0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
-85.2 -87.7 -87.7 0 0 0
-87.7 1707.8 -1459.5 0 0 0
-87.7 -1459.5 1707.8 0 0 0
0 0 0 1944.1 0 0
0 0 0 0 2337.6 0
0 0 0 0 0 2337.6
Shear Modulus GV
0 GPa
Bulk Modulus KV
-1 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
16 GPa
Shear Modulus GVRH
0 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
-2.77
Poisson's Ratio
0.48

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CO (mp-11875) 0.5796 0.665 2
HCl (mp-684609) 0.6818 0.050 2
CO (mp-556660) 0.5552 0.688 2
CaC2 (mp-1071565) 0.5352 3.691 2
LaS (mp-1068462) 0.6167 2.674 2
O2 (mp-611836) 0.5191 0.013 1
N2 (mp-568584) 0.5165 0.000 1
H2 (mp-973783) 0.5237 0.000 1
O2 (mp-1009490) 0.4186 0.005 1
O2 (mp-1087546) 0.5278 0.032 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: H
Final Energy/Atom
-3.3879 eV
Corrected Energy
-6.4795 eV
-6.4795 eV = -6.7759 eV (uncorrected energy) + 0.2964 eV (MP Gas Correction)

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)