material

Mg(BC)2

ID:

mp-3582

DOI:

10.17188/1207081


Tags: Magnesium boride carbide (1/2/2)

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
Unknown
Formation Energy / Atom
-0.148 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
2.41 g/cm3

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

Decomposes To
Stable
Band Gap
1.017 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
Cmce [64]
Hall
-C 2bc 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]
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.012 244.6
GaN (mp-804) <1 1 1> <1 0 0> 0.030 244.6
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.052 141.3
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.106 250.5
LaF3 (mp-905) <1 1 0> <0 1 0> 0.118 282.6
InSb (mp-20012) <1 1 0> <0 1 1> 0.138 125.3
Mg (mp-153) <1 1 1> <1 0 0> 0.148 244.6
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.150 125.3
AlN (mp-661) <1 0 0> <0 1 0> 0.156 141.3
CdTe (mp-406) <1 1 0> <0 1 1> 0.157 125.3
Si (mp-149) <1 1 0> <0 1 1> 0.158 125.3
Al (mp-134) <1 1 0> <0 1 1> 0.158 250.5
Mg (mp-153) <0 0 1> <1 0 0> 0.160 244.6
Mg (mp-153) <1 0 0> <0 1 1> 0.173 250.5
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.185 263.4
LaAlO3 (mp-2920) <1 1 0> <0 1 1> 0.189 125.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.234 244.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.235 244.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.244 244.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.266 244.6
Si (mp-149) <1 0 0> <1 0 0> 0.307 244.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.313 244.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.329 244.6
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.331 81.5
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.345 107.9
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.361 282.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.362 103.4
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.391 125.3
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.419 125.3
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.424 103.4
Ni (mp-23) <1 0 0> <1 0 0> 0.437 244.6
CdWO4 (mp-19387) <1 1 1> <0 1 0> 0.444 211.9
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.454 244.6
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.471 250.5
CdS (mp-672) <1 1 1> <1 1 0> 0.519 107.9
TePb (mp-19717) <1 0 0> <1 1 0> 0.521 215.8
GaP (mp-2490) <1 1 0> <0 1 1> 0.527 125.3
CsI (mp-614603) <1 0 0> <1 0 0> 0.534 244.6
PbSe (mp-2201) <1 1 0> <1 0 0> 0.537 163.1
GaSb (mp-1156) <1 1 0> <1 0 0> 0.558 163.1
GaN (mp-804) <1 0 1> <0 1 0> 0.559 282.6
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.568 206.9
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.572 244.6
CdSe (mp-2691) <1 1 0> <1 0 0> 0.580 163.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.602 103.4
LiF (mp-1138) <1 0 0> <1 1 0> 0.635 215.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.648 244.6
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.651 244.6
SiC (mp-7631) <1 1 0> <0 1 1> 0.657 250.5
GaN (mp-804) <1 0 0> <0 1 1> 0.664 250.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
565 76 29 0 0 0
76 574 27 0 0 0
29 27 202 0 0 0
0 0 0 33 0 0
0 0 0 0 38 0
0 0 0 0 0 224
Compliance Tensor Sij (10-12Pa-1)
1.8 -0.2 -0.2 0 0 0
-0.2 1.8 -0.2 0 0 0
-0.2 -0.2 5 0 0 0
0 0 0 30.3 0 0
0 0 0 0 26.2 0
0 0 0 0 0 4.5
Shear Modulus GV
139 GPa
Bulk Modulus KV
179 GPa
Shear Modulus GR
68 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
158 GPa
Elastic Anisotropy
5.53
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: B C Mg_pv
Final Energy/Atom
-6.8285 eV
Corrected Energy
-273.1412 eV
-273.1412 eV = -273.1412 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 155722
  • 79587

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)