material

LaB6

ID:

mp-2680

DOI:

10.17188/1201242


Tags: Lanthanum boride (1/6) Lanhanum octahedro-hexaboride Lanthanum octahedro-hexaboride

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
-0.564 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
4.72 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
TePb (mp-19717) <1 0 0> <1 0 0> 0.001 86.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.002 219.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.002 155.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.005 155.4
Ag (mp-124) <1 1 1> <1 1 1> 0.005 29.9
Ag (mp-124) <1 1 0> <1 1 0> 0.005 24.4
Ag (mp-124) <1 0 0> <1 0 0> 0.006 17.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.006 86.3
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.008 119.6
GaP (mp-2490) <1 1 1> <1 1 1> 0.008 209.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.012 219.7
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.013 310.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.014 155.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.024 224.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.024 219.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.027 219.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.027 138.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.031 155.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.033 209.3
Au (mp-81) <1 1 1> <1 1 1> 0.041 29.9
Au (mp-81) <1 1 0> <1 1 0> 0.043 24.4
Au (mp-81) <1 0 0> <1 0 0> 0.050 17.3
C (mp-48) <1 0 1> <1 1 0> 0.062 317.4
Si (mp-149) <1 1 1> <1 1 1> 0.066 209.3
Cu (mp-30) <1 1 1> <1 1 1> 0.067 89.7
GaTe (mp-542812) <1 0 1> <1 1 0> 0.070 97.7
Cu (mp-30) <1 1 0> <1 1 0> 0.070 73.2
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.072 209.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.074 138.1
Mg (mp-153) <1 0 1> <1 0 0> 0.076 207.2
Te2W (mp-22693) <0 1 1> <1 1 0> 0.083 293.0
SiC (mp-11714) <1 1 0> <1 1 0> 0.098 219.7
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.100 219.7
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.100 155.4
SiC (mp-8062) <1 1 0> <1 1 0> 0.105 219.7
C (mp-66) <1 1 1> <1 1 1> 0.112 89.7
C (mp-66) <1 1 0> <1 1 0> 0.118 73.2
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.119 120.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.122 155.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.131 89.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.132 86.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.140 224.4
GaSe (mp-1943) <0 0 1> <1 1 1> 0.148 89.7
KCl (mp-23193) <1 1 1> <1 1 1> 0.154 209.3
C (mp-48) <1 1 1> <1 1 0> 0.155 170.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.158 219.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.167 219.7
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.170 73.2
ZnO (mp-2133) <1 0 0> <1 1 0> 0.174 317.4
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.174 155.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
473 24 24 0 0 0
24 473 24 0 0 0
24 24 473 0 0 0
0 0 0 89 0 0
0 0 0 0 89 0
0 0 0 0 0 89
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.1 -0.1 0 0 0
-0.1 2.1 -0.1 0 0 0
-0.1 -0.1 2.1 0 0 0
0 0 0 11.2 0 0
0 0 0 0 11.2 0
0 0 0 0 0 11.2
Shear Modulus GV
143 GPa
Bulk Modulus KV
174 GPa
Shear Modulus GR
117 GPa
Bulk Modulus KR
174 GPa
Shear Modulus GVRH
130 GPa
Bulk Modulus KVRH
174 GPa
Elastic Anisotropy
1.10
Poisson's Ratio
0.20

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: B La
Final Energy/Atom
-6.9922 eV
Corrected Energy
-48.9451 eV
-48.9451 eV = -48.9451 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 614592
  • 614594
  • 659491
  • 614595
  • 614610
  • 614588
  • 614603
  • 165970
  • 614606
  • 614615
  • 614608
  • 152466
  • 40947
  • 614612
  • 614614
  • 614601
  • 614585
  • 602780
  • 614590

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)