material

MnBr2

ID:

mp-28306

DOI:

10.17188/1202436


Tags: Manganese dibromide

Material Details

Final Magnetic Moment
5.000 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
-0.817 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
3.83 g/cm3

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

Decomposes To
Stable
Band Gap
1.596 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 52.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.000 250.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.001 171.1
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 157.9
C (mp-48) <1 1 0> <1 0 0> 0.001 165.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.001 52.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.002 157.9
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.002 220.9
C (mp-66) <1 1 0> <1 1 0> 0.003 143.5
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.003 303.7
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.004 303.7
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.004 334.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.005 220.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.005 171.1
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.005 239.1
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.007 334.8
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.007 303.7
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.007 276.1
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.007 214.1
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.008 220.9
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.008 248.5
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.009 286.9
SiC (mp-8062) <1 0 0> <1 0 1> 0.010 152.9
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.010 305.9
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.010 220.9
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.011 303.7
C (mp-48) <1 0 0> <0 0 1> 0.012 210.5
NdGaO3 (mp-3196) <1 1 1> <1 0 1> 0.012 275.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.015 92.1
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.017 334.8
LiGaO2 (mp-5854) <1 1 1> <1 0 1> 0.017 275.3
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.017 244.7
ZnO (mp-2133) <1 1 1> <1 1 1> 0.017 248.0
PbSe (mp-2201) <1 0 0> <1 1 1> 0.019 347.2
ZrO2 (mp-2858) <0 1 1> <1 1 1> 0.021 347.2
Ge (mp-32) <1 1 1> <0 0 1> 0.021 171.1
CdS (mp-672) <1 1 1> <1 0 0> 0.021 303.7
LaF3 (mp-905) <1 0 1> <1 0 0> 0.022 138.1
AlN (mp-661) <1 0 1> <1 0 1> 0.023 214.1
Si (mp-149) <1 0 0> <0 0 1> 0.024 210.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.024 210.5
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.025 244.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.025 210.5
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.028 303.7
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.029 152.9
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.032 239.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.034 210.5
Au (mp-81) <1 0 0> <1 0 1> 0.035 275.3
GaN (mp-804) <1 1 0> <1 1 1> 0.036 347.2
SiC (mp-7631) <1 0 1> <1 0 1> 0.041 244.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
44 13 1 -0 0 0
13 44 1 0 0 0
1 1 2 0 0 0
-0 0 0 0 0 0
0 0 0 0 0 -0
0 0 0 0 -0 15
Compliance Tensor Sij (10-12Pa-1)
25.5 -7.8 -4.2 18.8 0 0
-7.8 25.5 -4.2 -18.8 0 0
-4.2 -4.2 417.4 0 0 0
18.8 -18.8 0 2777.1 0 0
0 0 0 0 2777.1 37.6
0 0 0 0 37.6 66.7
Shear Modulus GV
8 GPa
Bulk Modulus KV
13 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
50.93
Poisson's Ratio
0.26

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
4.10 0.00 0.00
0.00 4.10 0.00
0.00 0.00 2.78
Dielectric Tensor εij (total)
10.56 0.00 0.00
0.00 11.08 0.00
0.00 0.00 3.13
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.66
Polycrystalline dielectric constant εpoly
(total)
8.26
Refractive Index n
1.91
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Mn_pv Br
Final Energy/Atom
-4.9562 eV
Corrected Energy
-14.8685 eV
-14.8685 eV = -14.8685 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60250

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)