material

LiBePt2

ID:

mp-862316

DOI:

10.17188/1309404


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
-0.688 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
14.13 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

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%)

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]
Ge (mp-32) <1 1 1> <1 1 1> 0.002 57.4
Ge (mp-32) <1 1 0> <1 1 0> 0.002 46.9
Ge (mp-32) <1 0 0> <1 0 0> 0.002 33.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.002 281.3
C (mp-66) <1 0 0> <1 0 0> 0.003 165.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.005 229.7
GaAs (mp-2534) <1 1 1> <1 1 1> 0.005 57.4
GaAs (mp-2534) <1 1 0> <1 1 0> 0.005 46.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.005 33.2
AlN (mp-661) <0 0 1> <1 1 1> 0.009 229.7
InSb (mp-20012) <1 1 1> <1 1 1> 0.015 229.7
InSb (mp-20012) <1 1 0> <1 1 0> 0.015 187.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.019 93.8
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.021 57.4
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.021 46.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.022 33.2
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.023 232.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.024 46.9
CdTe (mp-406) <1 1 1> <1 1 1> 0.025 229.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.025 187.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.025 33.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.029 140.7
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.033 93.8
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.034 66.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.039 140.7
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.048 265.2
LiF (mp-1138) <1 1 1> <1 0 0> 0.052 232.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.061 165.8
Ni (mp-23) <1 1 0> <1 1 0> 0.074 140.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.075 93.8
C (mp-48) <0 0 1> <1 1 0> 0.076 281.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.079 57.4
SiC (mp-7631) <0 0 1> <1 1 1> 0.088 57.4
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.088 229.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.091 232.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.092 232.1
GaN (mp-804) <0 0 1> <1 1 1> 0.101 172.3
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.108 328.2
SiC (mp-8062) <1 1 1> <1 1 1> 0.109 229.7
BN (mp-984) <0 0 1> <1 0 0> 0.111 265.2
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.118 165.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.126 165.8
Cu (mp-30) <1 0 0> <1 0 0> 0.140 66.3
AlN (mp-661) <1 0 1> <1 0 0> 0.147 198.9
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.149 328.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.151 265.2
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.152 328.2
Si (mp-149) <1 0 0> <1 0 0> 0.161 265.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.166 265.2
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.178 187.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
293 101 101 0 0 0
101 293 101 0 0 0
101 101 293 0 0 0
0 0 0 73 0 0
0 0 0 0 73 0
0 0 0 0 0 73
Compliance Tensor Sij (10-12Pa-1)
4.2 -1.1 -1.1 0 0 0
-1.1 4.2 -1.1 0 0 0
-1.1 -1.1 4.2 0 0 0
0 0 0 13.7 0 0
0 0 0 0 13.7 0
0 0 0 0 0 13.7
Shear Modulus GV
82 GPa
Bulk Modulus KV
165 GPa
Shear Modulus GR
81 GPa
Bulk Modulus KR
165 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
165 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sc2TlTc (mp-972861) 0.0000 0.000 3
NdHoIn2 (mp-975933) 0.0000 0.000 3
PrMgTl2 (mp-975914) 0.0000 0.002 3
BSe2Cl (mp-631529) 0.0000 1.689 3
LiRh2Pb (mp-861663) 0.0000 0.000 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
Hf3Mg (mp-1094258) 0.0000 0.236 2
Mg3Mn (mp-978285) 0.0000 0.180 2
Re3Pb (mp-974415) 0.0000 0.993 2
LiHg3 (mp-973824) 0.0000 0.015 2
CrNi3 (mp-1007975) 0.0000 0.130 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: Li_sv Be_sv Pt
Final Energy/Atom
-5.1293 eV
Corrected Energy
-20.5174 eV
-20.5174 eV = -20.5174 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)