material

BeSiOs2

ID:

mp-867107

DOI:

10.17188/1311742


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
-0.296 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
14.46 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
C (mp-66) <1 0 0> <1 0 0> 0.002 166.3
MgO (mp-1265) <1 1 0> <1 1 0> 0.003 282.3
Ge (mp-32) <1 0 0> <1 0 0> 0.003 33.3
Ge (mp-32) <1 1 0> <1 1 0> 0.003 47.0
Ge (mp-32) <1 1 1> <1 1 1> 0.003 57.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.008 33.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.008 47.0
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.015 66.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.015 94.1
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.021 94.1
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.023 232.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.030 141.1
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.033 266.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.045 33.3
GaAs (mp-2534) <1 1 0> <1 1 0> 0.045 47.0
GaAs (mp-2534) <1 1 1> <1 1 1> 0.046 57.6
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.058 166.3
AlN (mp-661) <0 0 1> <1 1 1> 0.060 230.5
SiC (mp-11714) <0 0 1> <1 1 1> 0.065 57.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.070 94.1
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.074 141.1
SiC (mp-7631) <0 0 1> <1 1 1> 0.075 57.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.080 188.2
InSb (mp-20012) <1 1 1> <1 1 1> 0.080 230.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.095 33.3
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.095 47.0
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.096 57.6
SiC (mp-8062) <1 1 1> <1 1 1> 0.102 230.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.106 188.2
CdTe (mp-406) <1 1 1> <1 1 1> 0.107 230.5
BN (mp-984) <0 0 1> <1 0 0> 0.109 266.1
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.115 166.3
LiF (mp-1138) <1 1 1> <1 0 0> 0.128 232.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.149 266.1
Si (mp-149) <1 0 0> <1 0 0> 0.162 266.1
Ni (mp-23) <1 1 0> <1 1 0> 0.227 141.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.230 232.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.232 232.9
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.237 133.1
GaN (mp-804) <0 0 1> <1 0 0> 0.243 332.7
TiO2 (mp-390) <1 0 0> <1 0 0> 0.247 332.7
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.259 230.5
GaSe (mp-1943) <0 0 1> <1 1 0> 0.270 188.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.289 172.9
C (mp-48) <0 0 1> <1 0 0> 0.291 299.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.334 166.3
Cu (mp-30) <1 0 0> <1 0 0> 0.364 66.5
AlN (mp-661) <1 0 1> <1 0 0> 0.371 199.6
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.392 47.0
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.393 166.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
470 195 195 0 0 0
195 470 195 0 0 0
195 195 470 0 0 0
0 0 0 142 0 0
0 0 0 0 142 0
0 0 0 0 0 142
Compliance Tensor Sij (10-12Pa-1)
2.8 -0.8 -0.8 0 0 0
-0.8 2.8 -0.8 0 0 0
-0.8 -0.8 2.8 0 0 0
0 0 0 7 0 0
0 0 0 0 7 0
0 0 0 0 0 7
Shear Modulus GV
140 GPa
Bulk Modulus KV
286 GPa
Shear Modulus GR
140 GPa
Bulk Modulus KR
286 GPa
Shear Modulus GVRH
140 GPa
Bulk Modulus KVRH
286 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiPmZn2 (mp-983444) 0.0000 0.000 3
Mg2ZnPd (mp-978265) 0.0000 0.006 3
MnAlCu2 (mp-905565) 0.0000 0.040 3
BeSbAs2 (mp-631578) 0.0000 0.631 3
ZnBSe2 (mp-631528) 0.0000 1.487 3
TiFeCoAs (mp-998974) 0.0000 0.146 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnGaFeCo (mp-999552) 0.0000 0.045 4
K3V (mp-973444) 0.0000 0.880 2
TaW3 (mp-979289) 0.0000 0.000 2
ErMg3 (mp-862681) 0.0000 0.000 2
ErH3 (mp-1018063) 0.0000 0.000 2
Ti3Ge (mp-998987) 0.0000 0.192 2
Cu (mp-998890) 0.0000 0.035 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.346 1
U (mp-108) 0.0000 0.280 1
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: Be_sv Si Os_pv
Final Energy/Atom
-8.1977 eV
Corrected Energy
-32.7909 eV
-32.7909 eV = -32.7909 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)