material

BaLiP

ID:

mp-10615

DOI:

10.17188/1187228


Tags: High pressure experimental phase Lithium barium phosphide (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
Non-magnetic
Formation Energy / Atom
-0.878 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.033 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
3.78 g/cm3

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

Decomposes To
BaLiP
Band Gap
0.698 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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
Cu (mp-30) <1 1 1> <0 0 1> 0.002 68.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.002 323.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.007 272.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.007 68.1
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.012 289.5
Ag (mp-124) <1 1 1> <0 0 1> 0.017 119.2
Mg (mp-153) <1 0 1> <1 0 1> 0.017 131.6
C (mp-48) <0 0 1> <0 0 1> 0.017 68.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.021 68.1
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.021 17.0
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.028 210.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.028 272.4
GaSe (mp-1943) <1 1 0> <1 0 1> 0.031 236.9
GaSe (mp-1943) <1 0 0> <1 1 1> 0.034 270.9
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.037 160.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.038 272.4
BN (mp-984) <1 0 0> <0 0 1> 0.041 136.2
Cu (mp-30) <1 1 0> <1 0 1> 0.044 184.2
AlN (mp-661) <1 1 0> <1 1 1> 0.046 270.9
CdSe (mp-2691) <1 0 0> <0 0 1> 0.049 272.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.053 51.1
Cu (mp-30) <1 0 0> <0 0 1> 0.053 272.4
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.053 289.5
SiC (mp-11714) <1 0 0> <1 1 1> 0.055 154.8
Au (mp-81) <1 1 1> <0 0 1> 0.056 119.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.063 221.3
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.067 154.8
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.071 79.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.076 68.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.078 51.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.083 221.3
Si (mp-149) <1 1 1> <0 0 1> 0.084 51.1
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.085 68.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.086 68.1
NaCl (mp-22862) <1 0 0> <1 0 1> 0.093 289.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.097 321.1
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.097 272.4
LaF3 (mp-905) <0 0 1> <0 0 1> 0.101 323.4
GaSb (mp-1156) <1 1 0> <0 0 1> 0.101 272.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.103 136.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.106 68.1
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.107 321.1
ZnO (mp-2133) <1 1 1> <1 0 0> 0.109 160.6
Te2W (mp-22693) <0 1 0> <0 0 1> 0.109 272.4
Ag (mp-124) <1 1 0> <1 0 1> 0.112 289.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.112 272.4
PbSe (mp-2201) <1 1 0> <0 0 1> 0.113 272.4
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.114 323.4
DyScO3 (mp-31120) <1 1 1> <1 0 1> 0.119 210.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.122 180.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
79 23 13 0 0 0
23 79 13 0 0 0
13 13 85 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 28
Compliance Tensor Sij (10-12Pa-1)
14.1 -3.9 -1.6 0 0 0
-3.9 14.1 -1.6 0 0 0
-1.6 -1.6 12.3 0 0 0
0 0 0 56.8 0 0
0 0 0 0 56.8 0
0 0 0 0 0 35.9
Shear Modulus GV
26 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
0.43
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 0.19357
0.19357 -0.19357 0.00000 -0.00000 -0.00000 -0.00000
-0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000
Piezoelectric Modulus ‖eijmax
0.27375 C/m2
Crystallographic Direction vmax
-0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
8.03 0.00 0.00
0.00 8.03 0.00
0.00 0.00 12.03
Dielectric Tensor εij (total)
15.57 0.00 0.00
0.00 15.57 0.00
0.00 0.00 46.90
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.01
Polycrystalline dielectric constant εpoly
(total)
3.01
Refractive Index n
1.74
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbSi2 (mp-1671) 0.0006 0.058 2
CrB2 (mp-374) 0.0066 0.070 2
PrGa2 (mp-668) 0.0178 0.000 2
CaGa2 (mp-992) 0.0005 0.036 2
LaGa2 (mp-19839) 0.0149 0.000 2
BaLiAs (mp-10616) 0.0126 0.000 3
YHSe (mp-28797) 0.0045 0.000 3
BaPAu (mp-985439) 0.0122 0.000 3
HoHSe (mp-24012) 0.0035 0.000 3
EuCuP (mp-21373) 0.0066 0.000 3
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: Li_sv P Ba_sv
Final Energy/Atom
-3.9571 eV
Corrected Energy
-11.8713 eV
-11.8713 eV = -11.8713 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56444
Submitted by
User remarks:
  • High pressure experimental phase
  • Lithium barium phosphide (1/1/1)

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)