material

BeFe2Si
ID:

mp-862669
DOI:

10.17188/1309513

Material Details

Final Magnetic Moment
1.198 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
-0.397 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
6.27 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

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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%)

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]
LiF (mp-1138) <1 1 1> <1 1 1> 0.000 202.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.001 50.5
Ni (mp-23) <1 1 0> <1 1 0> 0.002 330.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.003 145.9
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.004 145.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.010 165.1
PbSe (mp-2201) <1 1 1> <1 1 1> 0.010 202.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.013 123.8
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.013 123.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.015 262.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.021 262.6
InSb (mp-20012) <1 1 0> <1 1 0> 0.022 123.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.029 165.1
GaSb (mp-1156) <1 1 1> <1 1 1> 0.030 202.2
Al (mp-134) <1 0 0> <1 0 0> 0.030 145.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.034 145.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.039 29.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.040 262.6
AlN (mp-661) <0 0 1> <1 0 0> 0.040 204.3
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.047 151.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.052 165.1
CdSe (mp-2691) <1 1 1> <1 1 1> 0.053 202.2
Cu (mp-30) <1 0 0> <1 0 0> 0.054 116.7
Cu (mp-30) <1 1 0> <1 1 0> 0.058 165.1
Cu (mp-30) <1 1 1> <1 1 1> 0.060 202.2
AlN (mp-661) <1 0 1> <1 1 1> 0.061 303.3
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.062 204.3
TiO2 (mp-390) <1 0 1> <1 0 0> 0.071 321.0
Ge (mp-32) <1 0 0> <1 0 0> 0.104 262.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.105 145.9
ZnO (mp-2133) <0 0 1> <1 1 1> 0.110 151.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.111 145.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.112 151.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.112 145.9
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.114 151.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.114 165.1
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.118 175.1
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.124 288.9
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.132 165.1
NaCl (mp-22862) <1 0 0> <1 0 0> 0.134 262.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.139 123.8
SiC (mp-11714) <1 1 0> <1 1 0> 0.151 165.1
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.152 82.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.156 82.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.163 82.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.163 87.5
C (mp-66) <1 0 0> <1 0 0> 0.168 116.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.177 165.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.179 87.5
C (mp-66) <1 1 0> <1 1 0> 0.180 165.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
337 166 166 0 0 0
166 337 166 0 0 0
166 166 337 0 0 0
0 0 0 155 0 0
0 0 0 0 155 0
0 0 0 0 0 155
Compliance Tensor Sij (10-12Pa-1)
4.4 -1.5 -1.5 0 0 0
-1.5 4.4 -1.5 0 0 0
-1.5 -1.5 4.4 0 0 0
0 0 0 6.5 0 0
0 0 0 0 6.5 0
0 0 0 0 0 6.5
Shear Modulus GV
127 GPa
Bulk Modulus KV
223 GPa
Shear Modulus GR
117 GPa
Bulk Modulus KR
223 GPa
Shear Modulus GVRH
122 GPa
Bulk Modulus KVRH
223 GPa
Elastic Anisotropy
0.43
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiBBr2 (mp-631545) 0.0000 1.679 3
KHg2B (mp-631525) 0.0000 1.110 3
PrDyMg2 (mp-862757) 0.0000 0.000 3
Y2MgRu (mp-865433) 0.0000 0.060 3
YbZrRh2 (mp-865536) 0.0000 0.000 3
TiFeCoSb (mp-998973) 0.0000 0.186 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.028 4
VFeCoSi (mp-1066609) 0.0000 0.002 4
VFeCoSb (mp-1066862) 0.0000 0.163 4
MgSn3 (mp-1094230) 0.0000 0.091 2
Mn3Sn (mp-1018023) 0.0000 0.223 2
Pd3N (mp-999296) 0.0000 1.017 2
LiB (mp-1001831) 0.0000 0.386 2
NbCr3 (mp-999390) 0.0000 0.122 2
Cu (mp-998890) 0.0000 0.037 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.339 1
U (mp-108) 0.0000 0.269 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 Fe_pv Si
Final Energy/Atom
-6.9232 eV
Corrected Energy
-27.6926 eV
-27.6926 eV = -27.6926 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)