material

Be12Pt

ID:

mp-571622

DOI:

10.17188/1276359


Tags: Beryllium platinum (12/1)

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
-0.104 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
4.59 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/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
  • 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]
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.002 302.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.006 210.5
LaF3 (mp-905) <0 0 1> <1 0 0> 0.008 90.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.011 181.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.011 181.5
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.012 214.0
Fe2O3 (mp-24972) <1 0 1> <1 1 0> 0.016 299.5
Cu (mp-30) <1 0 0> <0 0 1> 0.018 52.6
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.020 30.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.026 52.6
Al (mp-134) <1 0 0> <0 0 1> 0.027 210.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 0 1> 0.029 105.3
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.029 210.5
GaTe (mp-542812) <0 0 1> <1 0 0> 0.036 151.3
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.040 203.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.040 263.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.041 60.5
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.044 203.5
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.045 211.8
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.047 302.6
GaSe (mp-1943) <0 0 1> <1 1 1> 0.047 203.5
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.047 211.8
GaTe (mp-542812) <1 0 0> <1 0 0> 0.047 90.8
CsI (mp-614603) <1 1 1> <1 0 0> 0.053 211.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.059 210.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.059 263.1
CdS (mp-672) <1 0 0> <1 1 0> 0.060 85.6
GaP (mp-2490) <1 1 0> <1 0 0> 0.066 302.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 0 0> 0.069 181.5
Ag (mp-124) <1 1 1> <1 1 0> 0.073 299.5
CdS (mp-672) <0 0 1> <1 0 0> 0.081 30.3
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.085 302.6
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.086 272.3
BaTiO3 (mp-5986) <1 1 1> <1 1 1> 0.088 203.5
Au (mp-81) <1 1 1> <1 1 0> 0.091 299.5
BN (mp-984) <1 0 1> <1 1 1> 0.096 203.5
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.100 299.5
SiC (mp-8062) <1 1 0> <1 0 0> 0.101 272.3
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.102 332.8
SiC (mp-11714) <1 1 1> <1 1 1> 0.107 271.3
AlN (mp-661) <1 0 1> <1 1 0> 0.107 342.3
GaN (mp-804) <0 0 1> <1 0 0> 0.109 211.8
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.110 263.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.113 263.1
GaN (mp-804) <1 0 0> <1 1 0> 0.113 85.6
Mg (mp-153) <0 0 1> <1 0 0> 0.113 60.5
GaTe (mp-542812) <1 0 1> <1 1 0> 0.114 299.5
InP (mp-20351) <1 1 1> <1 0 0> 0.115 60.5
CdS (mp-672) <1 0 1> <1 1 0> 0.116 128.4
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.130 211.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
306 34 34 0 0 -0
34 310 66 0 0 0
34 66 310 0 0 0
0 0 0 116 0 0
0 0 0 0 35 0
-0 0 0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.3 -0.3 0 0 0
-0.3 3.4 -0.7 0 0 0
-0.3 -0.7 3.4 0 0 0
0 0 0 8.7 0 0
0 0 0 0 28.4 0
0 0 0 0 0 28.4
Shear Modulus GV
90 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
62 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
76 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
2.27
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Be_sv Pt
Final Energy/Atom
-4.0124 eV
Corrected Energy
-52.1614 eV
-52.1614 eV = -52.1614 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109315

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)