material

MnB2

ID:

mp-585

DOI:

10.17188/1277089


Tags: Manganese diboride Manganese boride (1/2)

Material Details

Final Magnetic Moment
1.827 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
-0.284 eV

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

Energy Above Hull / Atom
0.088 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
5.59 g/cm3

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

Decomposes To
MnB4 + MnB
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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

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]
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.004 193.3
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.007 269.1
Au (mp-81) <1 0 0> <1 1 0> 0.015 121.7
SiC (mp-11714) <1 0 1> <0 0 1> 0.018 162.3
Ag (mp-124) <1 0 0> <1 1 0> 0.036 121.7
TePb (mp-19717) <1 1 0> <1 1 1> 0.040 307.2
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.043 102.4
CdS (mp-672) <1 0 1> <0 0 1> 0.043 162.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.063 100.5
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.075 91.3
C (mp-48) <1 0 0> <1 0 0> 0.078 96.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.080 100.5
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.081 307.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.083 100.5
SrTiO3 (mp-4651) <1 1 0> <1 0 1> 0.084 187.2
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.090 114.2
SiC (mp-11714) <0 0 1> <0 0 1> 0.093 100.5
CdTe (mp-406) <1 1 0> <1 1 1> 0.104 307.2
Fe2O3 (mp-24972) <1 0 0> <1 1 0> 0.108 213.0
InSb (mp-20012) <1 0 0> <1 0 0> 0.112 43.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.113 43.9
CdTe (mp-406) <1 0 0> <1 0 0> 0.115 43.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.120 70.3
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.122 187.2
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.123 272.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.123 79.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.127 239.7
InSb (mp-20012) <1 1 0> <1 1 1> 0.128 307.2
AlN (mp-661) <0 0 1> <0 0 1> 0.135 100.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.135 131.8
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.139 152.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.146 114.2
InP (mp-20351) <1 0 0> <1 0 0> 0.151 35.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.153 23.2
LaF3 (mp-905) <1 1 1> <1 1 1> 0.162 102.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.166 239.7
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.167 187.2
BN (mp-984) <1 1 1> <1 1 0> 0.167 136.9
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.177 140.5
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.182 255.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.190 23.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.190 79.1
TiO2 (mp-2657) <1 0 0> <1 0 1> 0.194 70.2
C (mp-48) <0 0 1> <0 0 1> 0.205 69.6
SiC (mp-11714) <1 0 0> <1 0 0> 0.209 219.6
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.219 70.3
Au (mp-81) <1 1 1> <1 1 0> 0.219 30.4
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.221 114.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.222 114.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.228 149.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
609 165 118 0 0 0
165 609 118 0 0 0
118 118 390 0 0 0
0 0 0 132 0 0
0 0 0 0 132 0
0 0 0 0 0 222
Compliance Tensor Sij (10-12Pa-1)
1.8 -0.4 -0.4 0 0 0
-0.4 1.8 -0.4 0 0 0
-0.4 -0.4 2.8 0 0 0
0 0 0 7.6 0 0
0 0 0 0 7.6 0
0 0 0 0 0 4.5
Shear Modulus GV
177 GPa
Bulk Modulus KV
268 GPa
Shear Modulus GR
166 GPa
Bulk Modulus KR
253 GPa
Shear Modulus GVRH
172 GPa
Bulk Modulus KVRH
260 GPa
Elastic Anisotropy
0.40
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: B Mn_pv
Final Energy/Atom
-7.7890 eV
Corrected Energy
-23.3671 eV
-23.3671 eV = -23.3671 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43664
  • 614731
  • 44445

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)