material

LaCl3

ID:

mp-22896

DOI:

10.17188/1199061


Tags: Lanthanum chloride

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
-2.855 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
3.72 g/cm3

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

Decomposes To
Stable
Band Gap
3.645 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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 288.1
SiC (mp-8062) <1 0 0> <1 1 0> 57.6
CdS (mp-672) <0 0 1> <1 0 0> 199.6
C (mp-66) <1 1 1> <1 0 0> 66.5
TePb (mp-19717) <1 0 0> <1 1 0> 172.9
Ag (mp-124) <1 0 0> <1 1 0> 172.9
TiO2 (mp-2657) <0 0 1> <1 1 0> 172.9
CaCO3 (mp-3953) <0 0 1> <1 0 0> 66.5
ZnTe (mp-2176) <1 1 1> <1 0 0> 66.5
ZnTe (mp-2176) <1 0 0> <1 1 0> 115.2
InAs (mp-20305) <1 1 1> <1 0 0> 66.5
InAs (mp-20305) <1 0 0> <1 1 0> 115.2
CdSe (mp-2691) <1 0 0> <1 1 0> 115.2
CdSe (mp-2691) <1 1 1> <1 0 0> 66.5
MgAl2O4 (mp-3536) <1 1 1> <1 0 0> 232.9
GaSe (mp-1943) <0 0 1> <0 0 1> 50.1
Au (mp-81) <1 0 0> <1 1 0> 172.9
GaSb (mp-1156) <1 1 1> <1 0 0> 66.5
GaSb (mp-1156) <1 0 0> <1 1 0> 115.2
Te2Mo (mp-602) <1 1 1> <1 1 0> 288.1
TiO2 (mp-390) <0 0 1> <1 0 0> 232.9
Al (mp-134) <1 1 1> <1 0 0> 199.6
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 199.6
MoSe2 (mp-1634) <0 0 1> <1 0 0> 66.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 66.5
PbSe (mp-2201) <1 1 1> <1 0 0> 66.5
PbSe (mp-2201) <1 0 0> <1 1 0> 115.2
SiO2 (mp-6930) <1 1 1> <1 0 0> 266.1
C (mp-48) <1 1 1> <1 0 1> 300.5
BN (mp-984) <1 1 0> <1 0 0> 33.3
AlN (mp-661) <0 0 1> <1 0 0> 266.1
SiO2 (mp-6930) <1 1 0> <1 0 0> 332.7
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 288.1
InSb (mp-20012) <1 1 0> <0 0 1> 250.3
C (mp-66) <1 0 0> <1 0 0> 266.1
KTaO3 (mp-3614) <1 1 1> <1 0 0> 199.6
CdTe (mp-406) <1 1 0> <0 0 1> 250.3
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 0> 199.6
LiF (mp-1138) <1 1 1> <1 0 0> 199.6
BN (mp-984) <0 0 1> <1 0 0> 33.3
ZnO (mp-2133) <0 0 1> <1 0 0> 66.5
BN (mp-984) <1 0 1> <1 0 1> 60.1
GaN (mp-804) <1 0 1> <0 0 1> 250.3
GdScO3 (mp-5690) <1 0 1> <1 1 1> 229.0
TiO2 (mp-390) <1 0 0> <0 0 1> 150.2
WS2 (mp-224) <0 0 1> <1 0 0> 232.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 232.9
MgF2 (mp-1249) <1 0 0> <1 1 1> 229.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 66.5
Cu (mp-30) <1 0 0> <1 1 0> 172.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
43 17 29 -0 0 0
17 43 29 -0 -0 0
29 29 65 -0 -0 0
0 0 -0 22 0 0
0 0 -0 0 22 0
0 0 0 -0 -0 13
Compliance Tensor Sij (10-12Pa-1)
33.1 -4.6 -12.5 0 0 0
-4.6 33.1 -12.5 0 0 0
-12.5 -12.5 26.2 0 0 0
0 0 0 45.5 0 0
0 0 0 0 45.5 0
0 0 0 0 0 75.4
Shear Modulus GV
17 GPa
Bulk Modulus KV
33 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
30 GPa
Shear Modulus GVRH
16 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.28

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.62 -0.00 -0.00
0.00 3.61 -0.00
-0.00 0.00 3.99
Dielectric Tensor εij (total)
9.12 -0.01 -0.00
-0.00 9.11 -0.00
-0.00 -0.00 12.42
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.74
Polycrystalline dielectric constant εpoly
(total)
10.22
Refractive Index n
1.93
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: Cl La
Final Energy/Atom
-5.0267 eV
Corrected Energy
-40.2140 eV
-40.2140 eV = -40.2140 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23146
  • 31574

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)