material

MnB

ID:

mp-616575

DOI:

10.17188/1277877

Warnings: [?]
  1. Large change in b lattice parameter during relaxation.
  2. Large change in c lattice parameter during relaxation.
  3. Large change in volume during relaxation.
  4. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Manganese boride (4/4)

Material Details

Final Magnetic Moment
8.230 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
0.011 eV

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

Energy Above Hull / Atom
0.510 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
4.81 g/cm3

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

Decomposes To
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
P42/ncm [138]
Hall
P 4n 2ab 1n
Point Group
4/mmm
Crystal System
tetragonal

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]
KCl (mp-23193) <1 1 1> <1 0 1> 0.001 212.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.008 229.2
C (mp-48) <1 0 0> <1 0 1> 0.012 212.4
CdS (mp-672) <1 0 0> <0 0 1> 0.016 229.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.022 229.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.022 229.2
WS2 (mp-224) <0 0 1> <1 1 0> 0.023 265.5
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.024 265.5
C (mp-48) <1 1 1> <1 1 0> 0.026 303.4
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.031 212.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.034 320.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.035 229.2
Mg (mp-153) <0 0 1> <1 1 0> 0.072 265.5
Si (mp-149) <1 1 0> <1 0 1> 0.074 212.4
LaF3 (mp-905) <1 0 1> <1 0 1> 0.074 212.4
MgO (mp-1265) <1 1 1> <1 0 0> 0.075 187.7
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.077 212.4
TbScO3 (mp-31119) <1 1 0> <1 0 1> 0.078 318.6
DyScO3 (mp-31120) <1 1 0> <1 0 1> 0.079 318.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.081 91.7
Mg (mp-153) <1 0 0> <1 1 0> 0.084 151.7
AlN (mp-661) <0 0 1> <1 0 0> 0.087 160.9
GaP (mp-2490) <1 1 0> <1 0 1> 0.090 212.4
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.095 275.0
Au (mp-81) <1 0 0> <0 0 1> 0.099 229.2
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.103 187.7
CsI (mp-614603) <1 1 0> <1 0 1> 0.105 265.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.107 160.9
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.110 265.5
GaN (mp-804) <0 0 1> <1 1 0> 0.112 265.5
CaF2 (mp-2741) <1 1 0> <1 0 1> 0.130 212.4
C (mp-48) <0 0 1> <1 0 0> 0.138 160.9
SrTiO3 (mp-4651) <1 0 1> <1 1 0> 0.139 265.5
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.147 227.5
GaN (mp-804) <1 0 0> <1 1 0> 0.150 151.7
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.150 212.4
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.153 318.6
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.154 189.6
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.169 160.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.172 183.3
TiO2 (mp-390) <1 0 0> <0 0 1> 0.188 183.3
Ag (mp-124) <1 0 0> <0 0 1> 0.191 229.2
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.198 106.2
BN (mp-984) <1 1 0> <1 1 1> 0.200 238.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.209 160.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.221 227.5
Cu (mp-30) <1 0 0> <1 1 0> 0.226 265.5
SiC (mp-7631) <1 0 0> <1 1 0> 0.227 189.6
C (mp-48) <1 1 0> <1 1 1> 0.239 238.0
CdS (mp-672) <0 0 1> <1 1 0> 0.245 265.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
574 59 59 0 0 0
59 167 164 0 0 0
59 164 167 0 0 0
0 0 0 78 0 0
0 0 0 0 86 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
1.8 -0.3 -0.3 0 0 0
-0.3 147.8 -144.7 0 0 0
-0.3 -144.7 147.8 0 0 0
0 0 0 12.8 0 0
0 0 0 0 11.6 0
0 0 0 0 0 11.6
Shear Modulus GV
92 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
147 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
156 GPa
Elastic Anisotropy
52.68
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
9
U Values
--
Pseudopotentials
VASP PAW: Mn_pv B
Final Energy/Atom
-7.9079 eV
Corrected Energy
-126.5257 eV
-126.5257 eV = -126.5257 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 74985

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)