material

LaBr
ID:

mp-27679
DOI:

10.17188/1201880

Tags: High pressure experimental phase Lanthanum(I) bromide

Material Details

Final Magnetic Moment
-1.793 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
-1.265 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.102 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
4.62 g/cm3

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

Decomposes To
La2Br5 + La
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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal
We have not yet calculated a detailed bandstructure for this material

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:
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> <0 0 1> 310.5
Ni (mp-23) <1 1 1> <0 0 1> 192.2
ZnO (mp-2133) <0 0 1> <0 0 1> 177.4
AlN (mp-661) <0 0 1> <0 0 1> 59.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 280.9
BN (mp-984) <0 0 1> <0 0 1> 103.5
WS2 (mp-224) <1 1 1> <0 0 1> 236.6
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 192.2
C (mp-48) <1 0 1> <0 0 1> 340.1
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 221.8
PbSe (mp-2201) <1 0 0> <0 0 1> 310.5
GaSb (mp-1156) <1 0 0> <0 0 1> 310.5
GaTe (mp-542812) <1 0 1> <0 0 1> 295.7
KCl (mp-23193) <1 1 1> <0 0 1> 280.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 280.9
CdSe (mp-2691) <1 0 0> <0 0 1> 310.5
WS2 (mp-224) <1 1 0> <0 0 1> 236.6
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 266.2
GaTe (mp-542812) <1 0 0> <1 0 0> 131.8
C (mp-48) <0 0 1> <0 0 1> 133.1
MgF2 (mp-1249) <1 0 1> <0 0 1> 236.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 295.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 44.4
ZrO2 (mp-2858) <0 1 0> <0 0 1> 221.8
YVO4 (mp-19133) <1 0 1> <0 0 1> 207.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 221.8
Cu (mp-30) <1 0 0> <0 0 1> 103.5
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 295.7
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 310.5
SiC (mp-8062) <1 0 0> <0 0 1> 310.5
DyScO3 (mp-31120) <0 0 1> <0 0 1> 310.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 59.1
CeO2 (mp-20194) <1 1 0> <0 0 1> 295.7
C (mp-66) <1 0 0> <0 0 1> 103.5
Si (mp-149) <1 1 0> <0 0 1> 295.7
LiF (mp-1138) <1 1 0> <0 0 1> 118.3
Cu (mp-30) <1 1 0> <0 0 1> 73.9
LaF3 (mp-905) <1 0 0> <0 0 1> 266.2
LiF (mp-1138) <1 0 0> <0 0 1> 118.3
AlN (mp-661) <1 0 1> <0 0 1> 251.4
Te2Mo (mp-602) <1 0 0> <0 0 1> 221.8
Ge (mp-32) <1 1 0> <0 0 1> 236.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 310.5
C (mp-48) <1 1 1> <0 0 1> 236.6
BaF2 (mp-1029) <1 1 0> <0 0 1> 221.8
CdWO4 (mp-19387) <0 0 1> <0 0 1> 369.7
YAlO3 (mp-3792) <0 0 1> <0 0 1> 221.8
Au (mp-81) <1 1 0> <0 0 1> 266.2
InAs (mp-20305) <1 0 0> <0 0 1> 310.5
TiO2 (mp-2657) <1 1 0> <0 0 1> 369.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
37 12 1 1 -0 -0
12 37 1 -1 0 -0
1 1 4 0 0 -0
1 -1 0 1 -0 0
-0 0 0 -0 1 1
-0 -0 -0 0 1 12
Compliance Tensor Sij (10-12Pa-1)
31.7 -10.9 -8 -47.3 0 0
-10.9 31.7 -8 47.3 0 0
-8 -8 263 0 0 0
-47.3 47.3 0 1873.6 0 0
0 0 0 0 1873.6 -94.5
0 0 0 0 -94.5 85.2
Shear Modulus GV
7 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
26.97
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ScCl (mp-27507) 0.2957 0.022 2
TbCl (mp-27923) 0.1301 0.049 2
TbBr (mp-27924) 0.2214 0.012 2
TbCl (mp-568342) 0.1433 0.051 2
YCl (mp-540884) 0.2232 0.051 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: Br La
Final Energy/Atom
-4.5533 eV
Corrected Energy
-18.2133 eV
-18.2133 eV = -18.2133 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 23354
Submitted by
User remarks:
  • High pressure experimental phase
  • Lanthanum(I) bromide

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)