material

SrH2

ID:

mp-23714

DOI:

10.17188/1199682


Tags: Strontium dihydride Strontium hydride Strontium dideuteride Strontium deuteride

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
-0.637 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
3.32 g/cm3

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

Decomposes To
Stable
Band Gap
3.154 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
Te2W (mp-22693) <1 0 0> <0 0 1> 0.006 98.3
TbScO3 (mp-31119) <1 0 1> <0 1 1> 0.008 112.2
TiO2 (mp-390) <1 1 0> <0 1 1> 0.008 261.8
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.009 253.7
GdScO3 (mp-5690) <1 0 1> <0 1 1> 0.010 112.2
Bi2Te3 (mp-34202) <0 0 1> <0 1 1> 0.011 224.4
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 0.012 225.5
KCl (mp-23193) <1 1 0> <0 0 1> 0.015 172.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.016 122.9
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.016 163.1
Cu (mp-30) <1 0 0> <0 0 1> 0.017 196.6
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.017 196.6
PbS (mp-21276) <1 1 1> <1 0 0> 0.018 185.9
Mg (mp-153) <0 0 1> <1 0 0> 0.018 139.4
InP (mp-20351) <1 1 1> <1 0 0> 0.018 185.9
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.019 217.4
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.020 253.7
DyScO3 (mp-31120) <1 0 1> <0 1 1> 0.023 112.2
CdS (mp-672) <1 0 1> <0 0 1> 0.024 98.3
LiNbO3 (mp-3731) <1 1 1> <0 1 1> 0.025 261.8
Te2W (mp-22693) <1 1 0> <0 1 0> 0.027 112.8
C (mp-48) <1 1 1> <0 1 0> 0.030 169.2
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.033 253.7
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 0 0> 0.033 185.9
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.035 46.5
GaTe (mp-542812) <1 0 1> <0 1 0> 0.035 197.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.036 139.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.037 139.4
GaN (mp-804) <0 0 1> <1 0 0> 0.038 185.9
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.038 261.8
SiC (mp-11714) <0 0 1> <0 1 0> 0.039 141.0
SiC (mp-7631) <0 0 1> <0 1 0> 0.039 141.0
CdS (mp-672) <1 1 1> <0 1 0> 0.040 310.1
GaSe (mp-1943) <0 0 1> <0 1 0> 0.041 253.7
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.042 310.1
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.042 157.7
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.044 139.4
LaF3 (mp-905) <0 0 1> <1 1 0> 0.044 271.8
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.044 271.8
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.045 271.8
LaF3 (mp-905) <1 0 0> <1 1 0> 0.047 54.4
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.047 271.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.051 147.5
CdS (mp-672) <1 1 0> <0 1 0> 0.052 197.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.052 271.8
NdGaO3 (mp-3196) <0 1 1> <0 1 1> 0.053 261.8
Si (mp-149) <1 0 0> <0 0 1> 0.053 147.5
BN (mp-984) <0 0 1> <0 1 1> 0.053 261.8
TePb (mp-19717) <1 0 0> <1 1 0> 0.054 217.4
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.056 54.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 20 15 0 0 0
20 76 25 0 0 0
15 25 74 0 0 0
0 0 0 20 0 0
0 0 0 0 24 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
16.6 -3.7 -2.2 0 0 0
-3.7 15.7 -4.6 0 0 0
-2.2 -4.6 15.6 0 0 0
0 0 0 50 0 0
0 0 0 0 41.8 0
0 0 0 0 0 37.3
Shear Modulus GV
25 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
37 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
37 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.99 -0.00 -0.00
-0.00 4.06 0.00
-0.00 -0.00 4.18
Dielectric Tensor εij (total)
11.96 -0.00 0.00
-0.00 12.28 0.00
-0.00 0.00 12.49
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.08
Polycrystalline dielectric constant εpoly
(total)
12.24
Refractive Index n
2.02
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: H Sr_sv
Final Energy/Atom
-3.3583 eV
Corrected Energy
-40.2992 eV
-40.2992 eV = -40.2992 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 33160
  • 163569
  • 81426
  • 155988
  • 69077

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)