material

ScH2

ID:

mp-24237

DOI:

10.17188/1199992


Tags: Scandium hydride (1/2)

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
Unknown
Formation Energy / Atom
-0.768 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
2.86 g/cm3

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

Decomposes To
Stable
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
Ni (mp-23) <1 1 1> <1 1 1> 0.000 277.0
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.001 129.3
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.001 158.3
Cu (mp-30) <1 1 1> <1 1 1> 0.001 158.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.007 158.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.007 114.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.008 129.3
GaP (mp-2490) <1 1 1> <1 1 1> 0.008 158.3
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.008 228.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.008 158.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.010 205.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.011 228.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.013 114.2
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.014 159.9
C (mp-66) <1 0 0> <1 0 0> 0.014 114.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.025 91.4
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.029 290.8
Ag (mp-124) <1 1 0> <1 1 0> 0.035 96.9
Ag (mp-124) <1 1 1> <1 1 1> 0.036 118.7
Mg (mp-153) <1 1 0> <1 1 0> 0.040 258.5
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.041 158.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.041 118.7
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.044 129.3
C (mp-48) <0 0 1> <1 0 0> 0.049 182.8
Te2W (mp-22693) <1 1 1> <1 1 0> 0.050 226.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.050 205.6
Ni (mp-23) <1 1 0> <1 1 0> 0.054 193.9
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.056 277.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.064 182.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.064 258.5
TiO2 (mp-390) <0 0 1> <1 0 0> 0.066 114.2
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.074 274.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.078 355.4
Au (mp-81) <1 1 0> <1 1 0> 0.080 96.9
Au (mp-81) <1 1 1> <1 1 1> 0.082 118.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.085 205.6
GaN (mp-804) <1 1 0> <1 1 0> 0.092 258.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.098 323.1
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.099 226.2
C (mp-48) <1 0 1> <1 1 0> 0.099 161.6
GaTe (mp-542812) <1 0 0> <1 1 0> 0.100 226.2
CdS (mp-672) <1 1 1> <1 0 0> 0.111 205.6
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.113 258.5
TiO2 (mp-390) <1 0 0> <1 0 0> 0.114 182.8
Si (mp-149) <1 1 0> <1 1 0> 0.114 129.3
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.114 277.0
TiO2 (mp-390) <1 1 0> <1 1 0> 0.116 258.5
Si (mp-149) <1 1 1> <1 1 1> 0.117 158.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.117 355.4
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.120 297.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 66 66 0 0 0
66 158 66 0 0 0
66 66 158 0 0 0
0 0 0 77 0 0
0 0 0 0 77 0
0 0 0 0 0 77
Compliance Tensor Sij (10-12Pa-1)
8.4 -2.5 -2.5 0 0 0
-2.5 8.4 -2.5 0 0 0
-2.5 -2.5 8.4 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 13
Shear Modulus GV
65 GPa
Bulk Modulus KV
97 GPa
Shear Modulus GR
61 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
97 GPa
Elastic Anisotropy
0.34
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: H Sc_sv
Final Energy/Atom
-5.0378 eV
Corrected Energy
-15.1133 eV
-15.1133 eV = -15.1133 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 164601
  • 638458
  • 200948
  • 638457
Submitted by
User remarks:
  • origin unknown

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)