material

LaBr3

ID:

mp-23263

DOI:

10.17188/1199374


Tags: Lanthanum bromide

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
-2.031 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
4.87 g/cm3

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

Decomposes To
Stable
Band Gap
2.925 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
P63/m [176]
Hall
-P 6c
Point Group
6/m
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
AlN (mp-661) <0 0 1> <0 0 1> 0.000 228.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 228.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.000 57.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.001 57.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 228.8
Ge (mp-32) <1 1 1> <0 0 1> 0.008 57.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.011 228.8
Mg (mp-153) <1 1 0> <1 1 0> 0.013 317.6
LiNbO3 (mp-3731) <1 1 0> <1 1 0> 0.013 127.0
C (mp-66) <1 1 0> <1 0 1> 0.013 271.8
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.014 228.8
Ge (mp-32) <1 0 0> <1 0 0> 0.014 330.0
GaN (mp-804) <0 0 1> <0 0 1> 0.016 171.6
LiTaO3 (mp-3666) <1 1 1> <1 1 0> 0.017 127.0
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.024 256.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.026 146.7
LiTaO3 (mp-3666) <1 1 0> <1 1 0> 0.037 127.0
MgO (mp-1265) <1 1 0> <1 1 1> 0.037 256.4
SiC (mp-11714) <0 0 1> <1 0 1> 0.039 271.8
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.039 183.4
SiC (mp-7631) <0 0 1> <1 0 1> 0.041 271.8
ZnO (mp-2133) <1 0 1> <1 1 1> 0.053 256.4
Al (mp-134) <1 1 0> <1 0 0> 0.059 183.4
AlN (mp-661) <1 0 0> <0 0 1> 0.060 286.0
Mg (mp-153) <1 0 0> <1 0 0> 0.061 330.0
SiC (mp-8062) <1 1 1> <0 0 1> 0.064 228.8
CdS (mp-672) <1 0 1> <0 0 1> 0.065 228.8
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.072 317.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.072 256.7
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.073 67.9
KCl (mp-23193) <1 1 0> <1 0 0> 0.076 293.4
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.079 254.1
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.081 271.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.087 57.2
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.095 183.4
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.098 256.7
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.098 293.4
GaP (mp-2490) <1 0 0> <1 0 1> 0.101 271.8
Fe2O3 (mp-24972) <1 1 1> <1 1 0> 0.102 127.0
TePb (mp-19717) <1 1 1> <0 0 1> 0.104 228.8
CdS (mp-672) <1 1 1> <1 1 1> 0.105 256.4
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.105 146.7
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.107 254.1
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.107 271.8
WS2 (mp-224) <1 0 0> <0 0 1> 0.108 228.8
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.108 220.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.110 256.7
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.113 228.8
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.127 183.4
Cu (mp-30) <1 1 0> <1 0 1> 0.128 271.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
35 12 25 -0 -0 0
12 35 25 0 0 0
25 25 52 0 -0 0
-0 -0 0 20 0 -0
0 -0 -0 0 20 -0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
44.3 0.1 -21.7 0 0 0
0.1 44.3 -21.7 0 0 0
-21.7 -21.7 40.5 0 0 0
0 0 0 49.6 0 0
0 0 0 0 49.6 0
0 0 0 0 0 88.4
Shear Modulus GV
14 GPa
Bulk Modulus KV
28 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
24 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
26 GPa
Elastic Anisotropy
1.12
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.26 -0.00 -0.00
0.00 4.26 0.00
0.00 -0.00 4.72
Dielectric Tensor εij (total)
9.63 -0.01 -0.00
-0.01 9.64 0.00
-0.00 0.00 12.80
Polycrystalline dielectric constant εpoly
(electronic contribution)
4.41
Polycrystalline dielectric constant εpoly
(total)
10.69
Refractive Index n
2.10
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Br La
Final Energy/Atom
-4.4839 eV
Corrected Energy
-35.8713 eV
-35.8713 eV = -35.8713 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31581
  • 65478
  • 65479

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)