material

Be2RuPt

ID:

mp-865021

DOI:

10.17188/1310340


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
-0.515 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
11.71 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]
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.000 164.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.002 219.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.005 219.4
Ag (mp-124) <1 1 0> <1 1 0> 0.005 268.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.006 158.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.006 164.5
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.011 158.3
InP (mp-20351) <1 0 0> <1 0 0> 0.013 284.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.021 63.3
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.024 164.5
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.025 284.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.029 63.3
C (mp-48) <0 0 1> <1 1 1> 0.038 164.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.038 134.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.044 95.0
Au (mp-81) <1 1 0> <1 1 0> 0.051 268.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.072 190.0
C (mp-66) <1 0 0> <1 0 0> 0.074 63.3
Au (mp-81) <1 0 0> <1 0 0> 0.108 158.3
BN (mp-984) <1 0 1> <1 1 0> 0.110 179.1
CdS (mp-672) <1 0 0> <1 1 0> 0.123 313.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.128 31.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.129 284.9
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.137 268.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.151 284.9
GaN (mp-804) <1 0 0> <1 0 0> 0.161 253.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.173 63.3
ZnO (mp-2133) <1 1 1> <1 1 0> 0.196 313.4
ZnO (mp-2133) <1 1 0> <1 1 0> 0.222 89.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.229 219.4
Ag (mp-124) <1 0 0> <1 0 0> 0.233 158.3
AlN (mp-661) <0 0 1> <1 0 0> 0.240 316.6
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.262 44.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.265 63.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.277 316.6
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.284 253.3
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.285 221.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.329 284.9
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.341 158.3
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.349 219.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.359 134.3
Ni (mp-23) <1 1 0> <1 1 1> 0.374 274.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.381 158.3
CdS (mp-672) <1 0 1> <1 1 0> 0.388 223.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.392 253.3
TePb (mp-19717) <1 1 1> <1 1 1> 0.400 219.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.404 31.7
WS2 (mp-224) <1 1 0> <1 0 0> 0.405 158.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.406 179.1
Al (mp-134) <1 1 1> <1 0 0> 0.421 221.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
400 134 134 0 0 0
134 400 134 0 0 0
134 134 400 0 0 0
0 0 0 89 0 0
0 0 0 0 89 0
0 0 0 0 0 89
Compliance Tensor Sij (10-12Pa-1)
3 -0.8 -0.8 0 0 0
-0.8 3 -0.8 0 0 0
-0.8 -0.8 3 0 0 0
0 0 0 11.3 0 0
0 0 0 0 11.3 0
0 0 0 0 0 11.3
Shear Modulus GV
106 GPa
Bulk Modulus KV
223 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
223 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
223 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TmLuPd2 (mp-972410) 0.0000 0.008 3
LiBiPd2 (mp-861905) 0.0000 0.000 3
Pm2ZnGe (mp-862742) 0.0000 0.000 3
LiScPt2 (mp-865228) 0.0000 0.000 3
BeNbRu2 (mp-867828) 0.0000 0.000 3
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
VGaFeCo (mp-1066581) 0.0000 0.028 4
VFeCoSi (mp-1066609) 0.0000 0.011 4
K3Zr (mp-973265) 0.0000 0.976 2
SiBi3 (mp-972837) 0.0000 0.436 2
NaTm3 (mp-976863) 0.0000 0.325 2
PrW3 (mp-975787) 0.0000 0.774 2
Yb3U (mp-1005850) 0.0000 0.653 2
Xe (mp-979285) 0.0000 0.002 1
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
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 Ru_pv Pt
Final Energy/Atom
-6.2200 eV
Corrected Energy
-24.8801 eV
-24.8801 eV = -24.8801 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)