material

LuCl3
ID:

mp-865324
DOI:

10.17188/1310616

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Material Details

Final Magnetic Moment
0.001 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
-2.641 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
3.10 g/cm3

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

Decomposes To
Stable
Band Gap
3.845 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/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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 ↑ ↓

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.000 86.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.000 86.3
C (mp-48) <0 0 1> <0 0 1> 0.000 258.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 86.3
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 258.9
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.001 279.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.001 86.3
Ni (mp-23) <1 1 1> <0 0 1> 0.001 86.3
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.002 69.7
NaCl (mp-22862) <1 1 1> <1 0 0> 0.002 278.6
AlN (mp-661) <1 0 0> <1 0 1> 0.002 93.1
NaCl (mp-22862) <1 1 0> <1 0 0> 0.003 139.3
Al (mp-134) <1 1 1> <0 0 1> 0.003 86.3
AlN (mp-661) <0 0 1> <1 0 0> 0.004 243.8
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.005 313.5
BN (mp-984) <0 0 1> <1 0 0> 0.005 174.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.005 86.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.005 258.9
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.006 258.9
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.006 258.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.006 174.2
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.006 301.6
Al (mp-134) <1 1 0> <1 0 0> 0.006 69.7
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.006 279.2
SiC (mp-11714) <1 1 1> <1 0 1> 0.007 279.2
InAs (mp-20305) <1 0 0> <1 1 0> 0.007 301.6
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.008 172.6
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.008 210.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.009 174.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.010 174.2
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.010 301.6
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.010 279.2
TiO2 (mp-390) <1 1 1> <1 0 1> 0.011 279.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.011 258.9
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.012 174.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.012 243.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.012 258.9
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.013 172.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.013 258.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.014 243.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.014 258.9
WS2 (mp-224) <0 0 1> <1 0 0> 0.015 278.6
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.015 279.2
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.015 278.6
TiO2 (mp-390) <1 0 0> <1 1 0> 0.015 181.0
C (mp-66) <1 1 1> <1 0 0> 0.016 174.2
MgO (mp-1265) <1 1 0> <1 0 0> 0.017 104.5
SiC (mp-8062) <1 0 0> <1 1 0> 0.020 301.6
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.020 210.6
BaTiO3 (mp-5986) <1 0 1> <1 1 1> 0.022 210.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
1 1 1 0 0 0
1 1 1 0 0 0
1 1 76 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
1085.4 -503.6 -4.7 0 0 0
-503.6 1085.4 -4.7 0 0 0
-4.7 -4.7 13.2 0 0 0
0 0 0 2354.2 0 0
0 0 0 0 2354.2 0
0 0 0 0 0 3178
Shear Modulus GV
5 GPa
Bulk Modulus KV
9 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
65.84
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InCl3 (mp-862983) 0.0767 0.000 2
YBr3 (mp-865605) 0.0913 0.061 2
DyBr3 (mp-864982) 0.0790 0.000 2
HoCl3 (mp-864662) 0.1246 0.000 2
VI3 (mp-865493) 0.1277 0.000 2
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: Lu_3 Cl
Final Energy/Atom
-4.7130 eV
Corrected Energy
-37.7041 eV
-37.7041 eV = -37.7041 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)