material

BaH2
ID:

mp-23715
DOI:

10.17188/1199683

Tags: Barium deuteride Barium hydride Barium 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
NM
Formation Energy / Atom
-0.588 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
4.11 g/cm3

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

Decomposes To
Stable
Band Gap
2.837 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 400343 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.002 183.3
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.002 108.0
Au (mp-81) <1 1 0> <0 1 0> 0.002 98.7
GaN (mp-804) <1 1 0> <0 1 0> 0.002 263.3
LiTaO3 (mp-3666) <1 0 1> <0 1 1> 0.003 305.2
CdS (mp-672) <1 1 0> <0 0 1> 0.003 200.2
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.003 131.6
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.003 218.0
CsI (mp-614603) <1 1 0> <0 1 0> 0.005 263.3
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 0.006 143.0
Te2W (mp-22693) <0 1 1> <0 1 1> 0.007 174.4
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.009 261.6
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.009 63.2
GaTe (mp-542812) <1 0 1> <0 1 0> 0.010 98.7
PbS (mp-21276) <1 1 0> <0 1 1> 0.013 305.2
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.015 228.7
GaTe (mp-542812) <0 0 1> <0 0 1> 0.015 228.7
Ag (mp-124) <1 1 0> <0 1 0> 0.015 98.7
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.016 252.9
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.018 277.6
CdS (mp-672) <1 0 0> <0 0 1> 0.019 28.6
AlN (mp-661) <1 1 0> <0 1 0> 0.020 164.5
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.020 63.2
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.024 329.1
Fe2O3 (mp-24972) <1 1 0> <1 0 1> 0.026 122.2
MoSe2 (mp-1634) <1 0 1> <1 1 1> 0.026 208.2
Cu (mp-30) <1 1 1> <1 0 1> 0.027 183.3
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.029 228.7
Mg (mp-153) <1 1 0> <0 1 0> 0.032 263.3
CdS (mp-672) <1 0 1> <0 1 1> 0.034 130.8
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.036 131.6
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.037 143.0
ZrO2 (mp-2858) <0 0 1> <0 1 1> 0.038 218.0
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.039 216.0
Ag (mp-124) <1 0 0> <0 0 1> 0.040 85.8
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.041 130.8
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.041 208.2
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.043 316.1
TiO2 (mp-2657) <1 1 0> <1 1 1> 0.046 138.8
GaP (mp-2490) <1 1 1> <1 1 0> 0.047 316.1
InP (mp-20351) <1 1 0> <0 1 1> 0.049 305.2
AlN (mp-661) <1 1 1> <1 1 0> 0.051 252.9
KCl (mp-23193) <1 1 1> <1 0 0> 0.051 216.0
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.057 164.5
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.057 164.5
TiO2 (mp-390) <1 1 0> <0 1 1> 0.057 261.6
ZnO (mp-2133) <1 1 1> <0 0 1> 0.058 257.3
C (mp-66) <1 0 0> <1 1 0> 0.058 63.2
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.060 252.9
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.060 63.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
48 17 15 0 0 0
17 56 23 0 0 0
15 23 57 0 0 0
0 0 0 15 0 0
0 0 0 0 16 0
0 0 0 0 0 19
Compliance Tensor Sij (10-12Pa-1)
24.1 -5.6 -4.2 0 0 0
-5.6 22.7 -7.7 0 0 0
-4.2 -7.7 21.7 0 0 0
0 0 0 65.4 0 0
0 0 0 0 63.8 0
0 0 0 0 0 53.2
Shear Modulus GV
17 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
4.23 0.00 0.00
0.00 4.38 0.00
0.00 0.00 4.18
Dielectric Tensor εij (total)
12.21 0.00 0.00
0.00 11.88 0.00
0.00 0.00 11.09
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
4.26
Polycrystalline dielectric constant εpoly
(total)
11.73
Refractive Index n
2.06
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SrCaSi (mp-7084) 0.1959 0.000 3
KRbS (mp-28760) 0.2001 0.008 3
SrCaSn (mp-20726) 0.1620 0.000 3
SrCaGe (mp-12418) 0.1948 0.000 3
SrCaPb (mp-21166) 0.1642 0.000 3
Yb3In3Ge2Au (mp-981207) 0.5494 0.000 4
Na2LiGaAs2 (mp-9722) 0.5574 0.000 4
LiYb2InGe2 (mp-977355) 0.5864 0.000 4
KNa4SnSb3 (mp-6758) 0.5424 0.004 4
LiCa2InGe2 (mp-570850) 0.5769 0.000 4
YbH2 (mp-864603) 0.0752 0.000 2
CaH2 (mp-23713) 0.1232 0.000 2
SrH2 (mp-23714) 0.0900 0.000 2
Na2S (mp-556978) 0.3206 0.040 2
Co2P (mp-22204) 0.2784 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: Ba_sv H
Final Energy/Atom
-3.3885 eV
Corrected Energy
-40.6618 eV
-40.6618 eV = -40.6618 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 615909
  • 155989
  • 400343
  • 62561
Submitted by
User remarks:
  • Barium hydride (1/2)

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)