material

Be2NiPt

ID:

mp-866224

DOI:

10.17188/1311486


Material Details

Final Magnetic Moment
0.003 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
NM
Formation Energy / Atom
-0.643 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
11.00 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]
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.000 89.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.001 149.9
Si (mp-149) <1 0 0> <1 0 0> 0.003 30.0
Al (mp-134) <1 1 0> <1 1 0> 0.003 254.3
Si (mp-149) <1 1 0> <1 1 0> 0.003 42.4
Si (mp-149) <1 1 1> <1 1 1> 0.003 51.9
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.004 30.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.005 42.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.005 51.9
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.006 209.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.009 207.7
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.011 239.8
Mg (mp-153) <0 0 1> <1 0 0> 0.018 209.8
SiC (mp-7631) <1 0 1> <1 0 0> 0.019 239.8
C (mp-66) <1 1 1> <1 1 1> 0.020 155.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.023 127.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.027 254.3
GaN (mp-804) <1 0 0> <1 0 0> 0.028 269.7
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.030 155.7
C (mp-48) <0 0 1> <1 0 0> 0.041 209.8
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.051 42.4
TiO2 (mp-390) <1 1 0> <1 0 0> 0.055 209.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.056 127.2
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.061 127.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.062 51.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.065 269.7
GaN (mp-804) <0 0 1> <1 0 0> 0.082 89.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.084 149.9
Ag (mp-124) <1 1 1> <1 1 1> 0.084 207.7
SiC (mp-11714) <0 0 1> <1 0 0> 0.086 149.9
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.087 254.3
GaP (mp-2490) <1 0 0> <1 0 0> 0.087 30.0
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.089 84.8
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.090 119.9
SiC (mp-11714) <1 1 1> <1 0 0> 0.092 329.7
GaP (mp-2490) <1 1 0> <1 1 0> 0.095 42.4
GaP (mp-2490) <1 1 1> <1 1 1> 0.098 51.9
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.105 169.5
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.108 207.7
TiO2 (mp-390) <1 1 1> <1 0 0> 0.111 329.7
C (mp-66) <1 1 0> <1 1 0> 0.111 339.1
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.143 149.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.145 269.7
Ge (mp-32) <1 0 0> <1 0 0> 0.147 269.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.149 30.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.154 127.2
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.164 42.4
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.168 155.7
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.169 51.9
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.169 155.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
254 185 185 0 0 0
185 254 185 0 0 0
185 185 254 0 0 0
0 0 0 99 0 0
0 0 0 0 99 0
0 0 0 0 0 99
Compliance Tensor Sij (10-12Pa-1)
10.2 -4.3 -4.3 0 0 0
-4.3 10.2 -4.3 0 0 0
-4.3 -4.3 10.2 0 0 0
0 0 0 10.1 0 0
0 0 0 0 10.1 0
0 0 0 0 0 10.1
Shear Modulus GV
73 GPa
Bulk Modulus KV
208 GPa
Shear Modulus GR
57 GPa
Bulk Modulus KR
208 GPa
Shear Modulus GVRH
65 GPa
Bulk Modulus KVRH
208 GPa
Elastic Anisotropy
1.45
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Re2RuBr (mp-631592) 0.0000 1.319 3
Sc2NiRu (mp-862367) 0.0000 0.000 3
ScSbRu2 (mp-862561) 0.0000 0.000 3
ScAlCo2 (mp-862602) 0.0000 0.000 3
YbRh2Pb (mp-866027) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.058 4
LiMgSbPt (mp-571584) 0.0000 0.086 4
LiMgSbPd (mp-10179) 0.0000 0.074 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
ScCu3 (mp-973100) 0.0000 0.039 2
FeAu3 (mp-973557) 0.0000 0.154 2
Mn3Al (mp-973149) 0.0000 0.069 2
NdAu3 (mp-975073) 0.0000 0.043 2
Ti3Os (mp-865899) 0.0000 0.011 2
Br (mp-673171) 0.0000 0.630 1
Ti (mp-73) 0.0000 0.112 1
I (mp-684663) 0.0000 0.446 1
Cr (mp-90) 0.0000 0.000 1
Bi (mp-568610) 0.0000 0.139 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 Ni_pv Pt
Final Energy/Atom
-5.4750 eV
Corrected Energy
-21.9001 eV
-21.9001 eV = -21.9001 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)