material

SmBr3

ID:

mp-27976

DOI:

10.17188/1202117

Warnings: [?]
  1. Large change in b lattice parameter during relaxation.

Tags: Samarium 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
-1.901 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
4.83 g/cm3

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

Decomposes To
Stable
Band Gap
2.929 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 1 0> <0 0 1> 0.000 174.0
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.001 137.5
C (mp-66) <1 1 0> <1 0 1> 0.002 144.5
C (mp-48) <1 1 0> <0 0 1> 0.003 232.0
Al (mp-134) <1 1 0> <0 1 1> 0.005 69.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.006 232.0
CdTe (mp-406) <1 1 1> <0 0 1> 0.007 232.0
InSb (mp-20012) <1 1 1> <0 0 1> 0.008 232.0
SiC (mp-11714) <1 0 0> <0 1 0> 0.008 187.3
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.009 232.0
YAlO3 (mp-3792) <0 1 1> <0 1 0> 0.011 337.1
BN (mp-984) <1 1 1> <0 0 1> 0.012 232.0
ZnSe (mp-1190) <1 1 0> <0 1 1> 0.012 138.1
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.014 69.0
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.021 232.0
GaAs (mp-2534) <1 1 0> <0 1 1> 0.021 138.1
SiO2 (mp-6930) <1 1 1> <0 1 1> 0.022 207.1
SiC (mp-7631) <1 0 0> <1 1 0> 0.024 137.5
NaCl (mp-22862) <1 1 0> <0 1 1> 0.025 138.1
C (mp-48) <0 0 1> <0 1 0> 0.027 299.6
ZrO2 (mp-2858) <1 0 1> <0 1 0> 0.028 299.6
Fe3O4 (mp-19306) <1 1 0> <0 1 1> 0.029 207.1
NaCl (mp-22862) <1 1 1> <0 1 1> 0.035 276.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.035 116.0
Ge (mp-32) <1 1 0> <0 1 1> 0.042 138.1
GdScO3 (mp-5690) <1 0 0> <0 1 1> 0.049 138.1
Te2W (mp-22693) <0 1 0> <1 0 0> 0.051 264.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.052 232.0
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.055 299.6
MgO (mp-1265) <1 1 0> <0 1 1> 0.055 207.1
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.057 290.0
C (mp-48) <1 1 1> <0 0 1> 0.062 232.0
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.067 187.3
LiF (mp-1138) <1 1 0> <0 1 1> 0.069 69.0
SiC (mp-11714) <0 0 1> <0 1 0> 0.070 262.2
SiC (mp-8062) <1 1 1> <0 0 1> 0.071 232.0
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.074 299.6
SiC (mp-7631) <0 0 1> <0 1 0> 0.075 262.2
MgAl2O4 (mp-3536) <1 1 0> <0 1 1> 0.076 276.2
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.076 276.2
ZnO (mp-2133) <1 1 1> <0 1 0> 0.080 187.3
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.080 69.0
TbScO3 (mp-31119) <1 0 0> <0 1 1> 0.083 138.1
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.083 276.2
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.088 112.4
CdTe (mp-406) <1 0 0> <0 1 0> 0.091 262.2
LiAlO2 (mp-3427) <1 0 1> <0 1 0> 0.092 299.6
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.093 262.2
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.094 262.2
PbS (mp-21276) <1 1 0> <0 1 1> 0.095 207.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
45 1 19 0 0 0
1 2 1 0 0 0
19 1 56 0 0 0
0 0 0 1 0 0
0 0 0 0 16 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
26.1 -6.2 -8.9 0 0 0
-6.2 593.3 -9.5 0 0 0
-8.9 -9.5 21 0 0 0
0 0 0 1595.2 0 0
0 0 0 0 62.9 0
0 0 0 0 0 4630.7
Shear Modulus GV
9 GPa
Bulk Modulus KV
16 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
9 GPa
Elastic Anisotropy
66.78
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: Br Sm_3
Final Energy/Atom
-4.3025 eV
Corrected Energy
-34.4200 eV
-34.4200 eV = -34.4200 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31591

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)