material

LuBr3

ID:

mp-866214

DOI:

10.17188/1311477

Warnings: [?]
  1. Volume change > 20.0%

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
-1.818 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
3.98 g/cm3

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

Decomposes To
Stable
Band Gap
3.067 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
  • 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 0 0> 76.4
GaTe (mp-542812) <0 0 1> <1 1 1> 231.5
BN (mp-984) <0 0 1> <0 0 1> 284.8
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 343.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 284.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 94.9
KCl (mp-23193) <1 1 1> <0 0 1> 284.8
InP (mp-20351) <1 1 1> <1 0 0> 305.7
MgO (mp-1265) <1 1 1> <0 0 1> 94.9
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 267.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 284.8
GaN (mp-804) <0 0 1> <1 0 0> 267.5
C (mp-66) <1 1 1> <0 0 1> 284.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 94.9
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 284.8
InP (mp-20351) <1 1 0> <1 0 0> 152.8
YAlO3 (mp-3792) <0 1 1> <0 0 1> 94.9
Si (mp-149) <1 1 0> <1 0 0> 343.9
CdS (mp-672) <0 0 1> <1 0 0> 76.4
TbScO3 (mp-31119) <0 1 0> <1 0 0> 343.9
CeO2 (mp-20194) <1 1 0> <1 0 0> 343.9
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 284.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 267.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 305.7
GaN (mp-804) <1 0 0> <1 0 1> 102.3
CdS (mp-672) <1 1 0> <1 0 0> 152.8
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 284.8
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 152.8
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 114.6
Mg (mp-153) <1 0 0> <1 0 0> 267.5
CdS (mp-672) <1 1 1> <1 0 0> 152.8
AlN (mp-661) <1 1 0> <1 0 0> 343.9
BaF2 (mp-1029) <1 1 1> <0 0 1> 284.8
CdS (mp-672) <1 0 0> <1 0 1> 204.7
YAlO3 (mp-3792) <1 0 1> <1 0 0> 191.0
MgF2 (mp-1249) <1 1 0> <1 0 0> 229.2
DyScO3 (mp-31120) <0 1 0> <1 0 0> 343.9
TiO2 (mp-2657) <1 1 1> <1 0 1> 204.7
CdWO4 (mp-19387) <0 1 0> <1 0 0> 267.5
SiC (mp-11714) <1 0 0> <1 0 0> 343.9
TePb (mp-19717) <1 1 1> <0 0 1> 284.8
PbSe (mp-2201) <1 1 1> <0 0 1> 284.8
YVO4 (mp-19133) <1 1 0> <1 0 1> 204.7
TiO2 (mp-390) <1 0 1> <1 1 1> 115.7
Ag (mp-124) <1 1 1> <1 0 0> 267.5
SiC (mp-8062) <1 1 0> <1 0 0> 305.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 76.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 305.7
ZrO2 (mp-2858) <1 0 1> <1 0 0> 343.9
GaP (mp-2490) <1 1 0> <1 0 0> 343.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 0 0 0 -0 0
0 1 0 0 -0 0
0 0 63 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)
1418.8 -359.5 -1.3 0 0 0
-359.5 1418.8 -1.3 0 0 0
-1.3 -1.3 15.8 0 0 0
0 0 0 3914.1 0 0
0 0 0 0 3914.1 0
0 0 0 0 0 3556.5
Shear Modulus GV
4 GPa
Bulk Modulus KV
7 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
0 GPa
Shear Modulus GVRH
2 GPa
Bulk Modulus KVRH
4 GPa
Elastic Anisotropy
79.26
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Lu_3 Br
Final Energy/Atom
-4.1717 eV
Corrected Energy
-33.3733 eV
-33.3733 eV = -33.3733 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)