material

CaH2
ID:

mp-23713
DOI:

10.17188/1199681

Tags: Calcium dihydride Calcium hydride - NP Calcium hydride (1/2) Calcium deuteride Calcium hydride

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
NM
Formation Energy / Atom
-0.657 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
1.96 g/cm3

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

Decomposes To
Stable
Band Gap
3.186 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

Electronic Structure

Topological data for ICSD ID 23870 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
SiC (mp-8062) <1 1 0> <0 0 1> 0.000 189.7
SiC (mp-11714) <1 1 0> <0 1 0> 0.003 217.7
GaSe (mp-1943) <1 0 0> <1 0 1> 0.003 135.5
Ag (mp-124) <1 1 1> <1 0 0> 0.005 119.9
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.005 307.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.006 159.8
CdSe (mp-2691) <1 1 0> <0 1 0> 0.006 217.7
C (mp-66) <1 1 0> <0 1 0> 0.007 72.6
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.007 147.5
SiC (mp-7631) <1 0 1> <0 0 1> 0.009 189.7
GaSb (mp-1156) <1 1 0> <0 1 0> 0.010 217.7
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.011 217.7
Mg (mp-153) <1 0 1> <0 0 1> 0.012 168.6
Au (mp-81) <1 1 1> <1 0 0> 0.013 119.9
InAs (mp-20305) <1 1 0> <0 1 0> 0.015 217.7
Te2W (mp-22693) <1 0 0> <0 0 1> 0.015 295.1
Al (mp-134) <1 0 0> <1 1 1> 0.016 307.5
TiO2 (mp-390) <1 1 1> <0 1 0> 0.016 217.7
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.017 90.4
PbSe (mp-2201) <1 1 0> <0 1 0> 0.017 217.7
Cu (mp-30) <1 1 1> <1 0 0> 0.017 159.8
AlN (mp-661) <0 0 1> <1 0 0> 0.019 159.8
Ga2O3 (mp-886) <1 1 1> <0 1 1> 0.020 256.6
BN (mp-984) <1 0 0> <1 0 1> 0.022 135.5
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.024 307.5
GaN (mp-804) <0 0 1> <0 1 1> 0.025 160.4
SiC (mp-11714) <1 1 1> <0 1 0> 0.028 217.7
Au (mp-81) <1 0 0> <0 0 1> 0.029 105.4
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.029 159.8
InP (mp-20351) <1 0 0> <0 0 1> 0.030 105.4
SiC (mp-11714) <1 0 0> <1 0 0> 0.030 279.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.030 135.5
C (mp-66) <1 0 0> <0 0 1> 0.031 63.2
GaSe (mp-1943) <1 0 1> <1 1 1> 0.039 205.0
WS2 (mp-224) <0 0 1> <0 1 1> 0.042 160.4
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.042 160.4
KCl (mp-23193) <1 1 1> <1 0 0> 0.043 279.7
SiC (mp-7631) <0 0 1> <1 0 0> 0.045 159.8
LiNbO3 (mp-3731) <1 1 0> <0 1 1> 0.045 128.3
GaP (mp-2490) <1 1 1> <1 0 0> 0.047 159.8
BN (mp-984) <1 0 1> <0 1 1> 0.047 224.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.048 168.6
SiC (mp-11714) <0 0 1> <1 0 0> 0.048 159.8
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.051 290.2
SiC (mp-11714) <1 0 1> <0 0 1> 0.053 295.1
Ag (mp-124) <1 0 0> <0 0 1> 0.054 105.4
BaF2 (mp-1029) <1 0 0> <0 1 1> 0.057 160.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.058 274.0
TiO2 (mp-390) <0 0 1> <1 1 0> 0.060 186.8
Al2O3 (mp-1143) <1 1 1> <0 1 1> 0.061 224.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
87 23 19 0 0 0
23 96 30 0 0 0
19 30 94 0 0 0
0 0 0 27 0 0
0 0 0 0 33 0
0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
12.6 -2.5 -1.8 0 0 0
-2.5 12.1 -3.3 0 0 0
-1.8 -3.3 12.1 0 0 0
0 0 0 37.6 0 0
0 0 0 0 30.5 0
0 0 0 0 0 28.8
Shear Modulus GV
32 GPa
Bulk Modulus KV
47 GPa
Shear Modulus GR
32 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.22

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.44 0.00 0.00
0.00 4.58 0.00
0.00 0.00 4.34
Dielectric Tensor εij (total)
11.76 0.00 0.00
0.00 11.86 0.00
0.00 0.00 11.13
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.45
Polycrystalline dielectric constant εpoly
(total)
11.58
Refractive Index n
2.11
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrCaSi (mp-7084) 0.1600 0.000 3
KRbS (mp-28760) 0.0992 0.008 3
SrCaSn (mp-20726) 0.1738 0.000 3
SrCaGe (mp-12418) 0.1548 0.000 3
SrCaPb (mp-21166) 0.1785 0.000 3
Yb3In3Ge2Au (mp-981207) 0.5581 0.000 4
Na2LiGaAs2 (mp-9722) 0.5108 0.000 4
KNa4SnSb3 (mp-6758) 0.5116 0.005 4
K3Na2SnBi3 (mp-568329) 0.5601 0.000 4
K2NaInSb2 (mp-505767) 0.5764 0.000 4
YbH2 (mp-864603) 0.1277 0.000 2
SrH2 (mp-23714) 0.0376 0.000 2
Na2S (mp-556978) 0.2477 0.040 2
Co2P (mp-22204) 0.2401 0.000 2
BaH2 (mp-23715) 0.1232 0.000 2
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: Ca_sv H
Final Energy/Atom
-3.4850 eV
Corrected Energy
-41.8204 eV
-41.8204 eV = -41.8204 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 156881
  • 156882
  • 156883
  • 23870
  • 157944
  • 155987
  • 261185
  • 261636
  • 260873
  • 81425
  • 261635
  • 619336
  • 1090
Submitted by
User remarks:
  • Calcium deuteride

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)