material

SiB2Mo5

ID:

mp-4984

DOI:

10.17188/1208540


Tags: High pressure experimental phase Molybdenum silicide boride (5/1/2) Molybdenum boride silicide (5/2/1)

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
-0.396 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
8.60 g/cm3

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

Decomposes To
Stable
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
I4/mcm [140]
Hall
-I 4 2c
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al (mp-134) <1 0 0> <0 0 1> 0.002 146.6
GaN (mp-804) <0 0 1> <1 1 0> 0.004 286.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.009 146.6
Ag (mp-124) <1 0 0> <0 0 1> 0.015 293.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.042 293.3
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.058 73.3
MgO (mp-1265) <1 1 0> <1 0 1> 0.070 76.9
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.076 307.4
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.081 153.7
KCl (mp-23193) <1 1 0> <1 0 1> 0.084 230.6
KCl (mp-23193) <1 0 0> <0 0 1> 0.086 329.9
Au (mp-81) <1 0 0> <0 0 1> 0.095 293.3
ZnO (mp-2133) <1 0 1> <0 0 1> 0.108 219.9
PbS (mp-21276) <1 1 0> <1 0 1> 0.110 153.7
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.140 286.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.167 36.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.182 293.3
TiO2 (mp-390) <0 0 1> <0 0 1> 0.182 73.3
ZnO (mp-2133) <1 1 0> <1 0 0> 0.183 270.2
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.202 256.6
ZnO (mp-2133) <1 0 0> <1 1 0> 0.203 191.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.220 135.1
AlN (mp-661) <0 0 1> <0 0 1> 0.235 293.3
C (mp-48) <1 1 0> <0 0 1> 0.258 329.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.276 293.3
BaTiO3 (mp-5986) <1 0 0> <1 1 1> 0.337 102.3
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.354 293.3
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.356 95.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.360 36.7
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.363 146.6
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.379 95.5
GaN (mp-804) <1 0 0> <0 0 1> 0.409 183.3
Mg (mp-153) <1 0 0> <0 0 1> 0.431 183.3
Ge (mp-32) <1 0 0> <0 0 1> 0.469 293.3
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.473 286.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.475 146.6
Si (mp-149) <1 0 0> <0 0 1> 0.499 146.6
Ni (mp-23) <1 1 0> <1 0 1> 0.522 153.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.525 219.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.529 293.3
C (mp-48) <1 0 1> <0 0 1> 0.540 219.9
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.548 204.6
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.602 183.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.624 219.9
InP (mp-20351) <1 1 0> <1 0 1> 0.629 153.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.652 256.6
Mg (mp-153) <1 1 0> <1 1 0> 0.662 286.6
CdS (mp-672) <1 0 0> <1 1 0> 0.668 286.6
LiF (mp-1138) <1 0 0> <0 0 1> 0.699 146.6
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.734 76.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
471 165 200 0 0 0
165 471 200 0 0 0
200 200 375 0 0 0
0 0 0 162 0 0
0 0 0 0 162 0
0 0 0 0 0 130
Compliance Tensor Sij (10-12Pa-1)
2.8 -0.5 -1.3 0 0 0
-0.5 2.8 -1.3 0 0 0
-1.3 -1.3 4 0 0 0
0 0 0 6.2 0 0
0 0 0 0 6.2 0
0 0 0 0 0 7.7
Shear Modulus GV
141 GPa
Bulk Modulus KV
272 GPa
Shear Modulus GR
136 GPa
Bulk Modulus KR
270 GPa
Shear Modulus GVRH
138 GPa
Bulk Modulus KVRH
271 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Fe5B2P (mp-9913) 0.2844 0.000 3
Ho5Co2Bi (mp-570022) 0.4279 0.000 3
V5SiB2 (mp-10126) 0.2828 0.000 3
Mn5B2P (mp-12633) 0.1909 0.000 3
Lu5SbPd2 (mp-15846) 0.5164 0.000 3
Y5Ga3 (mp-672256) 0.4559 0.000 2
Ca5Au3 (mp-30368) 0.3812 0.000 2
Yb5Au3 (mp-568944) 0.3495 0.000 2
Yb5Ag3 (mp-571212) 0.3714 0.000 2
Ca5Ag3 (mp-31172) 0.3731 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: B Si Mo_pv
Final Energy/Atom
-9.5332 eV
Corrected Energy
-152.5307 eV
-152.5307 eV = -152.5307 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44454
  • 614839
  • 614840
  • 44489
Submitted by
User remarks:
  • High pressure experimental phase
  • Molybdenum silicide boride (5/1/2)

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)