material

ScBr2

ID:

mp-862565

DOI:

10.17188/1309471


Material Details

Final Magnetic Moment
1.985 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-1.447 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
3.95 g/cm3

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

Decomposes To
Stable
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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.005 228.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.007 178.2
Mg (mp-153) <1 0 0> <1 1 0> 0.010 252.0
Ag (mp-124) <1 1 1> <1 0 1> 0.015 209.0
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.015 228.2
Fe2O3 (mp-24972) <1 1 1> <1 1 0> 0.017 252.0
ZnO (mp-2133) <1 1 0> <1 0 0> 0.022 330.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.023 91.3
C (mp-66) <1 0 0> <0 0 1> 0.025 228.2
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.025 252.0
NdGaO3 (mp-3196) <1 0 1> <1 1 0> 0.027 108.0
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.029 229.1
NdGaO3 (mp-3196) <1 0 0> <1 0 1> 0.029 261.3
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.030 323.9
Au (mp-81) <1 0 0> <0 0 1> 0.031 228.2
SiC (mp-7631) <0 0 1> <1 0 1> 0.033 209.0
SiC (mp-11714) <0 0 1> <1 0 1> 0.036 209.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.037 319.5
NaCl (mp-22862) <1 0 0> <1 1 0> 0.039 323.9
Al (mp-134) <1 1 0> <1 0 0> 0.040 229.1
TiO2 (mp-390) <0 0 1> <1 1 0> 0.040 72.0
Au (mp-81) <1 1 1> <1 0 1> 0.041 209.0
LaF3 (mp-905) <1 0 1> <1 0 1> 0.045 209.0
ZnO (mp-2133) <1 0 1> <1 1 0> 0.048 180.0
BN (mp-984) <1 0 0> <1 0 1> 0.057 156.8
C (mp-48) <1 0 1> <1 1 0> 0.059 180.0
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.059 209.0
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.065 203.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.067 182.6
Ag (mp-124) <1 0 0> <0 0 1> 0.077 228.2
LiF (mp-1138) <1 0 0> <1 1 0> 0.082 252.0
AlN (mp-661) <0 0 1> <1 0 1> 0.082 209.0
LiTaO3 (mp-3666) <1 1 1> <1 1 0> 0.085 252.0
C (mp-48) <1 1 0> <1 1 1> 0.086 232.5
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.087 152.7
GaN (mp-804) <1 1 1> <1 0 0> 0.100 152.7
BN (mp-984) <1 1 0> <1 1 1> 0.102 232.5
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.105 209.0
GaSe (mp-1943) <1 0 0> <1 0 0> 0.109 203.6
Ni (mp-23) <1 0 0> <1 0 0> 0.111 254.5
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.111 323.9
C (mp-48) <0 0 1> <1 1 0> 0.113 144.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.115 174.4
TiO2 (mp-390) <1 0 1> <1 0 0> 0.115 280.0
KCl (mp-23193) <1 1 1> <1 0 1> 0.116 209.0
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.120 323.9
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.122 209.0
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.127 144.0
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.131 359.9
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.132 108.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
45 21 21 0 0 0
21 57 32 0 0 0
21 32 57 0 0 0
0 0 0 38 0 0
0 0 0 0 17 0
0 0 0 0 0 17
Compliance Tensor Sij (10-12Pa-1)
27.9 -6.5 -6.5 0 0 0
-6.5 27.2 -13 0 0 0
-6.5 -13 27.2 0 0 0
0 0 0 26.3 0 0
0 0 0 0 57.3 0
0 0 0 0 0 57.3
Shear Modulus GV
20 GPa
Bulk Modulus KV
34 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
33 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
33 GPa
Elastic Anisotropy
0.84
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Br
Final Energy/Atom
-4.6432 eV
Corrected Energy
-27.8591 eV
-27.8591 eV = -27.8591 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)