material

Mg(B6C)2

ID:

mp-568803

DOI:

10.17188/1274704


Tags: Magnesium boron carbide (1/12/2)

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
Non-magnetic
Formation Energy / Atom
-0.169 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
2.70 g/cm3

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

Decomposes To
Stable
Band Gap
2.140 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
Imma [74]
Hall
-I 2b 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]
Ag (mp-124) <1 1 0> <0 0 1> 0.037 267.4
AlN (mp-661) <0 0 1> <0 1 0> 0.055 110.3
InAs (mp-20305) <1 0 0> <1 1 0> 0.062 191.0
C (mp-48) <0 0 1> <0 1 0> 0.063 110.3
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.064 330.9
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.064 191.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.072 222.8
SiC (mp-8062) <1 0 0> <1 1 0> 0.078 95.5
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.081 70.9
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.095 330.9
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.097 133.7
Au (mp-81) <1 1 0> <0 0 1> 0.113 267.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.113 311.8
GaN (mp-804) <1 0 0> <0 1 1> 0.115 283.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.118 311.8
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.119 44.6
Au (mp-81) <1 0 0> <0 1 0> 0.129 330.9
Ni (mp-23) <1 1 0> <0 1 0> 0.130 275.8
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.133 212.7
CdSe (mp-2691) <1 0 0> <1 1 0> 0.150 191.0
Ag (mp-124) <1 0 0> <0 1 0> 0.150 330.9
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.163 330.9
Ni (mp-23) <1 0 0> <1 0 0> 0.178 311.8
GaSb (mp-1156) <1 0 0> <1 1 0> 0.185 191.0
BN (mp-984) <1 0 1> <0 0 1> 0.191 178.3
Te2W (mp-22693) <0 1 0> <0 1 1> 0.202 212.7
GaN (mp-804) <1 1 0> <0 0 1> 0.232 89.1
PbSe (mp-2201) <1 0 0> <1 1 0> 0.237 191.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.246 133.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.250 222.8
LaF3 (mp-905) <1 1 0> <0 1 1> 0.259 283.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.263 222.8
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.288 233.9
ZnO (mp-2133) <1 1 0> <0 0 1> 0.290 89.1
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.295 269.4
CsI (mp-614603) <1 1 0> <0 0 1> 0.298 89.1
CdS (mp-672) <1 0 0> <1 1 0> 0.318 286.5
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.326 55.2
LiGaO2 (mp-5854) <1 1 0> <0 1 0> 0.328 330.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.344 311.8
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.356 191.0
C (mp-48) <1 0 0> <1 0 0> 0.357 78.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.358 44.6
WS2 (mp-224) <0 0 1> <0 1 1> 0.368 70.9
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.369 70.9
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.375 286.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.375 311.8
ZnO (mp-2133) <1 1 1> <0 1 0> 0.390 220.6
GdScO3 (mp-5690) <0 1 1> <0 1 0> 0.393 55.2
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.399 55.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
555 64 116 0 0 0
64 546 38 0 0 0
116 38 525 0 0 0
0 0 0 177 0 0
0 0 0 0 272 0
0 0 0 0 0 171
Compliance Tensor Sij (10-12Pa-1)
1.9 -0.2 -0.4 0 0 0
-0.2 1.9 -0.1 0 0 0
-0.4 -0.1 2 0 0 0
0 0 0 5.6 0 0
0 0 0 0 3.7 0
0 0 0 0 0 5.9
Shear Modulus GV
218 GPa
Bulk Modulus KV
229 GPa
Shear Modulus GR
210 GPa
Bulk Modulus KR
228 GPa
Shear Modulus GVRH
214 GPa
Bulk Modulus KVRH
229 GPa
Elastic Anisotropy
0.19
Poisson's Ratio
0.14

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mg_pv B C
Final Energy/Atom
-6.8480 eV
Corrected Energy
-205.4402 eV
-205.4402 eV = -205.4402 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 416801

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)