material

BaLiAs

ID:

mp-10616

DOI:

10.17188/1187229


Tags: Lithium barium arsenide (1/1/1)

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
-0.941 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
4.38 g/cm3

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

Decomposes To
Stable
Band Gap
0.595 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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]
MgO (mp-1265) <1 1 1> <0 0 1> 0.002 125.8
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.003 125.8
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.006 284.5
AlN (mp-661) <0 0 1> <0 0 1> 0.007 161.7
Al (mp-134) <1 1 1> <0 0 1> 0.019 341.4
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.026 210.5
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.033 249.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.034 125.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.035 125.8
AlN (mp-661) <1 0 1> <1 0 1> 0.044 249.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.047 341.4
BN (mp-984) <0 0 1> <0 0 1> 0.051 71.9
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.055 252.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.060 143.8
Cu (mp-30) <1 0 0> <1 0 0> 0.066 105.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.066 189.4
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.068 126.3
SiC (mp-11714) <1 1 1> <1 1 1> 0.068 162.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.072 105.2
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.074 215.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.077 105.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.078 71.9
InAs (mp-20305) <1 0 0> <1 0 0> 0.082 189.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.083 71.9
GaSe (mp-1943) <0 0 1> <0 0 1> 0.084 161.7
WS2 (mp-224) <1 1 1> <0 0 1> 0.087 233.6
ZnO (mp-2133) <1 0 1> <1 0 1> 0.088 138.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.089 84.2
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.089 189.4
Ge (mp-32) <1 1 1> <0 0 1> 0.090 233.6
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.092 255.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.092 215.6
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.096 215.6
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.096 193.7
TiO2 (mp-390) <1 0 1> <1 0 0> 0.098 315.7
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.101 182.3
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.106 276.7
GaP (mp-2490) <1 1 0> <0 0 1> 0.106 215.6
KCl (mp-23193) <1 1 0> <0 0 1> 0.110 287.5
YAlO3 (mp-3792) <1 0 0> <1 0 1> 0.112 276.7
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.112 203.2
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.116 315.7
C (mp-48) <0 0 1> <1 0 1> 0.119 83.0
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.120 273.6
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.120 182.3
Ge (mp-32) <1 0 0> <1 0 0> 0.124 168.4
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.129 255.2
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.130 215.6
Ni (mp-23) <1 1 1> <1 0 1> 0.133 276.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.139 252.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
72 20 12 0 0 0
20 72 12 0 0 0
12 12 75 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
15.2 -3.9 -1.7 0 0 0
-3.9 15.2 -1.7 0 0 0
-1.7 -1.7 13.8 0 0 0
0 0 0 60.9 0 0
0 0 0 0 60.9 0
0 0 0 0 0 38.2
Shear Modulus GV
24 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
34 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.23

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 0.00000 0.35139
0.35139 -0.35139 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.35139 C/m2
Crystallographic Direction vmax
0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.60 0.00 0.00
0.00 8.60 0.00
0.00 0.00 14.15
Dielectric Tensor εij (total)
15.92 0.00 0.00
0.00 15.93 0.00
0.00 0.00 45.00
Polycrystalline dielectric constant εpoly
(electronic contribution)
10.45
Polycrystalline dielectric constant εpoly
(total)
25.62
Refractive Index n
3.23
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Li_sv As Ba_sv
Final Energy/Atom
-3.7724 eV
Corrected Energy
-11.3173 eV
-11.3173 eV = -11.3173 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.19 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.19 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
1.82 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
1.82 eV
derivative discontinuity
functional
GLLB-SC
0.63 eV

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ICSD IDs
  • 56445

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)